N-[[6-(4-tert-butylcyclohexyl)oxy-8-methylnaphthalen-2-yl]methyl]-3-ethoxybut-3-en-1-amine

C28H41NO2 — CID 88973752

IUPACN-[[6-(4-tert-butylcyclohexyl)oxy-8-methylnaphthalen-2-yl]methyl]-3-ethoxybut-3-en-1-amine
SMILESC=C(CCNCc1ccc2cc(OC3CCC(C(C)(C)C)CC3)cc(C)c2c1)OCC
InChIInChI=1S/C28H41NO2/c1-7-30-21(3)14-15-29-19-22-8-9-23-18-26(16-20(2)27(23)17-22)31-25-12-10-24(11-13-25)28(4,5)6/h8-9,16-18,24-25,29H,3,7,10-15,19H2,1-2,4-6H3
InChIKeySXRDHHHJKLABBR-UHFFFAOYSA-N
MW423.64 g/mol
LogP7.16
Rot. Bonds9

About N-[[6-(4-tert-butylcyclohexyl)oxy-8-methylnaphthalen-2-yl]methyl]-3-ethoxybut-3-en-1-amine

N-[[6-(4-tert-butylcyclohexyl)oxy-8-methylnaphthalen-2-yl]methyl]-3-ethoxybut-3-en-1-amine (PubChem CID 88973752) has the molecular formula C28H41NO2 and a molecular weight of 423.64 g/mol. Its IUPAC name is N-[[6-(4-tert-butylcyclohexyl)oxy-8-methylnaphthalen-2-yl]methyl]-3-ethoxybut-3-en-1-amine.

Molecular Properties

Compound NameN-[[6-(4-tert-butylcyclohexyl)oxy-8-methylnaphthalen-2-yl]methyl]-3-ethoxybut-3-en-1-amine
PubChem CID88973752
Molecular FormulaC28H41NO2
Molecular Weight423.64 g/mol
Exact Mass423.31
IUPAC NameN-[[6-(4-tert-butylcyclohexyl)oxy-8-methylnaphthalen-2-yl]methyl]-3-ethoxybut-3-en-1-amine
SMILESC=C(CCNCc1ccc2cc(OC3CCC(C(C)(C)C)CC3)cc(C)c2c1)OCC
InChIInChI=1S/C28H41NO2/c1-7-30-21(3)14-15-29-19-22-8-9-23-18-26(16-20(2)27(23)17-22)31-25-12-10-24(11-13-25)28(4,5)6/h8-9,16-18,24-25,29H,3,7,10-15,19H2,1-2,4-6H3
InChIKeySXRDHHHJKLABBR-UHFFFAOYSA-N
XLogP7.16
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.64
LogP ≤ 57.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methyl]-2-diethoxyphosphorylethanamine
CID 86668415
2-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methylamino]ethylphosphonic acid
CID 51002113
2-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methylamino]acetonitrile
CID 86668419
ethyl 4-[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]butanoate
CID 157482882
propyl 1-[[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methylamino]methyl]cyclopropane-1-carboxylate
CID 130356385
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
3-aminopropanenitrile;6-(4-tert-butylcyclohexyl)oxynaphthalene-2-carbaldehyde;3-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methylamino]propanenitrile;methane
CID 158643933
3-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methylamino]hexanoic acid
CID 66926337
2-aminoacetonitrile;6-(4-tert-butylcyclohexyl)oxynaphthalene-2-carbaldehyde;2-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methylamino]acetonitrile;methane
CID 159584625
ethyl 4-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methylamino]-2-hydroxybicyclo[2.2.2]octane-1-carboxylate
CID 90051405
3-[2-[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]propan-2-ylamino]propanoic acid
CID 70496663

Frequently Asked Questions

What is the IUPAC name of N-[[6-(4-tert-butylcyclohexyl)oxy-8-methylnaphthalen-2-yl]methyl]-3-ethoxybut-3-en-1-amine?
The IUPAC name of N-[[6-(4-tert-butylcyclohexyl)oxy-8-methylnaphthalen-2-yl]methyl]-3-ethoxybut-3-en-1-amine (CID 88973752) is N-[[6-(4-tert-butylcyclohexyl)oxy-8-methylnaphthalen-2-yl]methyl]-3-ethoxybut-3-en-1-amine.
What is the SMILES notation for N-[[6-(4-tert-butylcyclohexyl)oxy-8-methylnaphthalen-2-yl]methyl]-3-ethoxybut-3-en-1-amine?
The canonical SMILES for N-[[6-(4-tert-butylcyclohexyl)oxy-8-methylnaphthalen-2-yl]methyl]-3-ethoxybut-3-en-1-amine is C=C(CCNCc1ccc2cc(OC3CCC(C(C)(C)C)CC3)cc(C)c2c1)OCC.
What is the InChIKey of N-[[6-(4-tert-butylcyclohexyl)oxy-8-methylnaphthalen-2-yl]methyl]-3-ethoxybut-3-en-1-amine?
The InChIKey is SXRDHHHJKLABBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41NO2/c1-7-30-21(3)14-15-29-19-22-8-9-23-18-26(16-20(2)27(23)17-22)31-25-12-10-24(11-13-25)28(4,5)6/h8-9,16-18,24-25,29H,3,7,10-15,19H2,1-2,4-6H3.
What are the key properties of N-[[6-(4-tert-butylcyclohexyl)oxy-8-methylnaphthalen-2-yl]methyl]-3-ethoxybut-3-en-1-amine?
N-[[6-(4-tert-butylcyclohexyl)oxy-8-methylnaphthalen-2-yl]methyl]-3-ethoxybut-3-en-1-amine has a molecular weight of 423.64 g/mol, XLogP of 7.16, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-(4-tert-butylcyclohexyl)oxy-8-methylnaphthalen-2-yl]methyl]-3-ethoxybut-3-en-1-amine is sourced from PubChem (CID 88973752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).