2-aminoacetonitrile;6-(4-tert-butylcyclohexyl)oxynaphthalene-2-carbaldehyde;2-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methylamino]acetonitrile;methane

C47H64N4O3 — CID 159584625

IUPAC2-aminoacetonitrile;6-(4-tert-butylcyclohexyl)oxynaphthalene-2-carbaldehyde;2-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methylamino]acetonitrile;methane
SMILESC.CC(C)(C)C1CCC(Oc2ccc3cc(C=O)ccc3c2)CC1.CC(C)(C)C1CCC(Oc2ccc3cc(CNCC#N)ccc3c2)CC1.N#CCN
InChIInChI=1S/C23H30N2O.C21H26O2.C2H4N2.CH4/c1-23(2,3)20-7-10-21(11-8-20)26-22-9-6-18-14-17(16-25-13-12-24)4-5-19(18)15-22;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;3-1-2-4;/h4-6,9,14-15,20-21,25H,7-8,10-11,13,16H2,1-3H3;4-6,9,12-14,18-19H,7-8,10-11H2,1-3H3;1,3H2;1H4
InChIKeyMJLNEFVRGHWKQR-UHFFFAOYSA-N
MW733.05 g/mol
LogP11.18
Rot. Bonds8

About 2-aminoacetonitrile;6-(4-tert-butylcyclohexyl)oxynaphthalene-2-carbaldehyde;2-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methylamino]acetonitrile;methane

2-aminoacetonitrile;6-(4-tert-butylcyclohexyl)oxynaphthalene-2-carbaldehyde;2-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methylamino]acetonitrile;methane (PubChem CID 159584625) has the molecular formula C47H64N4O3 and a molecular weight of 733.05 g/mol. Its IUPAC name is 2-aminoacetonitrile;6-(4-tert-butylcyclohexyl)oxynaphthalene-2-carbaldehyde;2-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methylamino]acetonitrile;methane.

Molecular Properties

Compound Name2-aminoacetonitrile;6-(4-tert-butylcyclohexyl)oxynaphthalene-2-carbaldehyde;2-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methylamino]acetonitrile;methane
PubChem CID159584625
Molecular FormulaC47H64N4O3
Molecular Weight733.05 g/mol
Exact Mass732.50
IUPAC Name2-aminoacetonitrile;6-(4-tert-butylcyclohexyl)oxynaphthalene-2-carbaldehyde;2-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methylamino]acetonitrile;methane
SMILESC.CC(C)(C)C1CCC(Oc2ccc3cc(C=O)ccc3c2)CC1.CC(C)(C)C1CCC(Oc2ccc3cc(CNCC#N)ccc3c2)CC1.N#CCN
InChIInChI=1S/C23H30N2O.C21H26O2.C2H4N2.CH4/c1-23(2,3)20-7-10-21(11-8-20)26-22-9-6-18-14-17(16-25-13-12-24)4-5-19(18)15-22;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;3-1-2-4;/h4-6,9,14-15,20-21,25H,7-8,10-11,13,16H2,1-3H3;4-6,9,12-14,18-19H,7-8,10-11H2,1-3H3;1,3H2;1H4
InChIKeyMJLNEFVRGHWKQR-UHFFFAOYSA-N
XLogP11.18
TPSA121.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.05
LogP ≤ 511.18
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'}, {'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-aminoacetonitrile;6-(4-tert-butylcyclohexyl)oxynaphthalene-2-carbaldehyde;2-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methylamino]acetonitrile;methane?
The IUPAC name of 2-aminoacetonitrile;6-(4-tert-butylcyclohexyl)oxynaphthalene-2-carbaldehyde;2-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methylamino]acetonitrile;methane (CID 159584625) is 2-aminoacetonitrile;6-(4-tert-butylcyclohexyl)oxynaphthalene-2-carbaldehyde;2-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methylamino]acetonitrile;methane.
What is the SMILES notation for 2-aminoacetonitrile;6-(4-tert-butylcyclohexyl)oxynaphthalene-2-carbaldehyde;2-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methylamino]acetonitrile;methane?
The canonical SMILES for 2-aminoacetonitrile;6-(4-tert-butylcyclohexyl)oxynaphthalene-2-carbaldehyde;2-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methylamino]acetonitrile;methane is C.CC(C)(C)C1CCC(Oc2ccc3cc(C=O)ccc3c2)CC1.CC(C)(C)C1CCC(Oc2ccc3cc(CNCC#N)ccc3c2)CC1.N#CCN.
What is the InChIKey of 2-aminoacetonitrile;6-(4-tert-butylcyclohexyl)oxynaphthalene-2-carbaldehyde;2-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methylamino]acetonitrile;methane?
The InChIKey is MJLNEFVRGHWKQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O.C21H26O2.C2H4N2.CH4/c1-23(2,3)20-7-10-21(11-8-20)26-22-9-6-18-14-17(16-25-13-12-24)4-5-19(18)15-22;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;3-1-2-4;/h4-6,9,14-15,20-21,25H,7-8,10-11,13,16H2,1-3H3;4-6,9,12-14,18-19H,7-8,10-11H2,1-3H3;1,3H2;1H4.
What are the key properties of 2-aminoacetonitrile;6-(4-tert-butylcyclohexyl)oxynaphthalene-2-carbaldehyde;2-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methylamino]acetonitrile;methane?
2-aminoacetonitrile;6-(4-tert-butylcyclohexyl)oxynaphthalene-2-carbaldehyde;2-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methylamino]acetonitrile;methane has a molecular weight of 733.05 g/mol, XLogP of 11.18, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoacetonitrile;6-(4-tert-butylcyclohexyl)oxynaphthalene-2-carbaldehyde;2-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methylamino]acetonitrile;methane is sourced from PubChem (CID 159584625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).