3-aminopropanenitrile;6-(4-tert-butylcyclohexyl)oxynaphthalene-2-carbaldehyde;3-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methylamino]propanenitrile;methane

C49H68N4O3 — CID 158643933

IUPAC3-aminopropanenitrile;6-(4-tert-butylcyclohexyl)oxynaphthalene-2-carbaldehyde;3-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methylamino]propanenitrile;methane
SMILESC.CC(C)(C)C1CCC(Oc2ccc3cc(C=O)ccc3c2)CC1.CC(C)(C)C1CCC(Oc2ccc3cc(CNCCC#N)ccc3c2)CC1.N#CCCN
InChIInChI=1S/C24H32N2O.C21H26O2.C3H6N2.CH4/c1-24(2,3)21-8-11-22(12-9-21)27-23-10-7-19-15-18(5-6-20(19)16-23)17-26-14-4-13-25;1-21(2,3)18-7-10-19(11-8-18)23-20-9-6-16-12-15(14-22)4-5-17(16)13-20;4-2-1-3-5;/h5-7,10,15-16,21-22,26H,4,8-9,11-12,14,17H2,1-3H3;4-6,9,12-14,18-19H,7-8,10-11H2,1-3H3;1-2,4H2;1H4
InChIKeyIASOZIIUWFJZQK-UHFFFAOYSA-N
MW761.11 g/mol
LogP11.96
Rot. Bonds10

About 3-aminopropanenitrile;6-(4-tert-butylcyclohexyl)oxynaphthalene-2-carbaldehyde;3-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methylamino]propanenitrile;methane

3-aminopropanenitrile;6-(4-tert-butylcyclohexyl)oxynaphthalene-2-carbaldehyde;3-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methylamino]propanenitrile;methane (PubChem CID 158643933) has the molecular formula C49H68N4O3 and a molecular weight of 761.11 g/mol. Its IUPAC name is 3-aminopropanenitrile;6-(4-tert-butylcyclohexyl)oxynaphthalene-2-carbaldehyde;3-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methylamino]propanenitrile;methane.

Molecular Properties

Compound Name3-aminopropanenitrile;6-(4-tert-butylcyclohexyl)oxynaphthalene-2-carbaldehyde;3-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methylamino]propanenitrile;methane
PubChem CID158643933
Molecular FormulaC49H68N4O3
Molecular Weight761.11 g/mol
Exact Mass760.53
IUPAC Name3-aminopropanenitrile;6-(4-tert-butylcyclohexyl)oxynaphthalene-2-carbaldehyde;3-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methylamino]propanenitrile;methane
SMILESC.CC(C)(C)C1CCC(Oc2ccc3cc(C=O)ccc3c2)CC1.CC(C)(C)C1CCC(Oc2ccc3cc(CNCCC#N)ccc3c2)CC1.N#CCCN
InChIInChI=1S/C24H32N2O.C21H26O2.C3H6N2.CH4/c1-24(2,3)21-8-11-22(12-9-21)27-23-10-7-19-15-18(5-6-20(19)16-23)17-26-14-4-13-25;1-21(2,3)18-7-10-19(11-8-18)23-20-9-6-16-12-15(14-22)4-5-17(16)13-20;4-2-1-3-5;/h5-7,10,15-16,21-22,26H,4,8-9,11-12,14,17H2,1-3H3;4-6,9,12-14,18-19H,7-8,10-11H2,1-3H3;1-2,4H2;1H4
InChIKeyIASOZIIUWFJZQK-UHFFFAOYSA-N
XLogP11.96
TPSA121.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500761.11
LogP ≤ 511.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-aminoacetonitrile;6-(4-tert-butylcyclohexyl)oxynaphthalene-2-carbaldehyde;2-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methylamino]acetonitrile;methane
CID 159584625
2-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methylamino]acetonitrile
CID 86668419
6-(4-tert-butylcyclohexyl)oxynaphthalene-2-carbaldehyde;ethyl 3-amino-2,2-dimethylpropanoate;ethyl 3-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methylamino]-2,2-dimethylpropanoate
CID 158248181
3-amino-N-(benzenesulfonyl)propanamide;N-(benzenesulfonyl)-3-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methylamino]propanamide;6-(4-tert-butylcyclohexyl)oxynaphthalene-2-carbaldehyde
CID 158936073
2-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methylamino]ethylphosphonic acid
CID 51002113
N-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methyl]-2-diethoxyphosphorylethanamine
CID 86668415
propyl 1-[[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methylamino]methyl]cyclopropane-1-carboxylate
CID 130356385
ethyl 4-[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]butanoate
CID 157482882
6-(4-tert-butylcyclohexyl)oxynaphthalene-2-carbaldehyde;2-[4-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methyl]piperazin-1-yl]pyrimidine;2-piperazin-1-ylpyrimidine
CID 162030014
6-(4-methylcyclohexyl)oxynaphthalene-2-carbaldehyde
CID 118243893
6-(4-tert-butylcyclohexyl)oxynaphthalene-2-carbaldehyde;1-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methyl]-4-methylpyrrolidine-3-carboxylic acid;4-methylpyrrolidine-3-carboxylic acid
CID 158052023
3-[(4-formylphenyl)methylamino]propanenitrile
CID 86109958

Frequently Asked Questions

What is the IUPAC name of 3-aminopropanenitrile;6-(4-tert-butylcyclohexyl)oxynaphthalene-2-carbaldehyde;3-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methylamino]propanenitrile;methane?
The IUPAC name of 3-aminopropanenitrile;6-(4-tert-butylcyclohexyl)oxynaphthalene-2-carbaldehyde;3-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methylamino]propanenitrile;methane (CID 158643933) is 3-aminopropanenitrile;6-(4-tert-butylcyclohexyl)oxynaphthalene-2-carbaldehyde;3-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methylamino]propanenitrile;methane.
What is the SMILES notation for 3-aminopropanenitrile;6-(4-tert-butylcyclohexyl)oxynaphthalene-2-carbaldehyde;3-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methylamino]propanenitrile;methane?
The canonical SMILES for 3-aminopropanenitrile;6-(4-tert-butylcyclohexyl)oxynaphthalene-2-carbaldehyde;3-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methylamino]propanenitrile;methane is C.CC(C)(C)C1CCC(Oc2ccc3cc(C=O)ccc3c2)CC1.CC(C)(C)C1CCC(Oc2ccc3cc(CNCCC#N)ccc3c2)CC1.N#CCCN.
What is the InChIKey of 3-aminopropanenitrile;6-(4-tert-butylcyclohexyl)oxynaphthalene-2-carbaldehyde;3-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methylamino]propanenitrile;methane?
The InChIKey is IASOZIIUWFJZQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O.C21H26O2.C3H6N2.CH4/c1-24(2,3)21-8-11-22(12-9-21)27-23-10-7-19-15-18(5-6-20(19)16-23)17-26-14-4-13-25;1-21(2,3)18-7-10-19(11-8-18)23-20-9-6-16-12-15(14-22)4-5-17(16)13-20;4-2-1-3-5;/h5-7,10,15-16,21-22,26H,4,8-9,11-12,14,17H2,1-3H3;4-6,9,12-14,18-19H,7-8,10-11H2,1-3H3;1-2,4H2;1H4.
What are the key properties of 3-aminopropanenitrile;6-(4-tert-butylcyclohexyl)oxynaphthalene-2-carbaldehyde;3-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methylamino]propanenitrile;methane?
3-aminopropanenitrile;6-(4-tert-butylcyclohexyl)oxynaphthalene-2-carbaldehyde;3-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methylamino]propanenitrile;methane has a molecular weight of 761.11 g/mol, XLogP of 11.96, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-aminopropanenitrile;6-(4-tert-butylcyclohexyl)oxynaphthalene-2-carbaldehyde;3-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methylamino]propanenitrile;methane is sourced from PubChem (CID 158643933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).