N-[cyclohexen-1-yl-(3,4-dimethoxyphenyl)methyl]propan-1-amine

C18H27NO2 — CID 62079043

IUPACN-[cyclohexen-1-yl-(3,4-dimethoxyphenyl)methyl]propan-1-amine
SMILESCCCNC(C1=CCCCC1)c1ccc(OC)c(OC)c1
InChIInChI=1S/C18H27NO2/c1-4-12-19-18(14-8-6-5-7-9-14)15-10-11-16(20-2)17(13-15)21-3/h8,10-11,13,18-19H,4-7,9,12H2,1-3H3
InChIKeyFGOPSEPSGBLJCH-UHFFFAOYSA-N
MW289.42 g/mol
LogP4.24
Rot. Bonds7

About N-[cyclohexen-1-yl-(3,4-dimethoxyphenyl)methyl]propan-1-amine

N-[cyclohexen-1-yl-(3,4-dimethoxyphenyl)methyl]propan-1-amine (PubChem CID 62079043) has the molecular formula C18H27NO2 and a molecular weight of 289.42 g/mol. Its IUPAC name is N-[cyclohexen-1-yl-(3,4-dimethoxyphenyl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[cyclohexen-1-yl-(3,4-dimethoxyphenyl)methyl]propan-1-amine
PubChem CID62079043
Molecular FormulaC18H27NO2
Molecular Weight289.42 g/mol
Exact Mass289.20
IUPAC NameN-[cyclohexen-1-yl-(3,4-dimethoxyphenyl)methyl]propan-1-amine
SMILESCCCNC(C1=CCCCC1)c1ccc(OC)c(OC)c1
InChIInChI=1S/C18H27NO2/c1-4-12-19-18(14-8-6-5-7-9-14)15-10-11-16(20-2)17(13-15)21-3/h8,10-11,13,18-19H,4-7,9,12H2,1-3H3
InChIKeyFGOPSEPSGBLJCH-UHFFFAOYSA-N
XLogP4.24
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-chloro-4-methylphenyl)-[(1E)-cycloocten-1-yl]methyl]propan-1-amine
CID 106656180
N-[(4-bromo-3-methylphenyl)-[(1E)-cycloocten-1-yl]methyl]propan-1-amine
CID 106656448
N-[cyclopenten-1-yl-(2-methoxy-5-methylphenyl)methyl]propan-1-amine
CID 62505245
N-[cyclohexen-1-yl(1,3-dihydro-2-benzofuran-5-yl)methyl]propan-1-amine
CID 63733717
N-[(4-chlorophenyl)-[(1E)-cycloocten-1-yl]methyl]propan-1-amine
CID 106652441
N-[(4-bromo-2-methoxyphenyl)-(cyclohepten-1-yl)methyl]propan-1-amine
CID 115368982
N-[[(1E)-cycloocten-1-yl]-(3,5-dibromophenyl)methyl]propan-1-amine
CID 107977973
N-[cyclohexen-1-yl-(2-fluoro-6-methoxyphenyl)methyl]propan-1-amine
CID 65433819
N-[(3-bromo-4-methylphenyl)-(cyclopenten-1-yl)methyl]propan-1-amine
CID 81471927
N-[(3,4-dimethoxyphenyl)-phenylmethyl]propan-1-amine
CID 43494597
3-[cyclohexen-1-yl(propylamino)methyl]-N,N-dimethylaniline
CID 106657376
N-[cyclohexen-1-yl-[3-(difluoromethoxy)phenyl]methyl]propan-1-amine
CID 63506625

Frequently Asked Questions

What is the IUPAC name of N-[cyclohexen-1-yl-(3,4-dimethoxyphenyl)methyl]propan-1-amine?
The IUPAC name of N-[cyclohexen-1-yl-(3,4-dimethoxyphenyl)methyl]propan-1-amine (CID 62079043) is N-[cyclohexen-1-yl-(3,4-dimethoxyphenyl)methyl]propan-1-amine.
What is the SMILES notation for N-[cyclohexen-1-yl-(3,4-dimethoxyphenyl)methyl]propan-1-amine?
The canonical SMILES for N-[cyclohexen-1-yl-(3,4-dimethoxyphenyl)methyl]propan-1-amine is CCCNC(C1=CCCCC1)c1ccc(OC)c(OC)c1.
What is the InChIKey of N-[cyclohexen-1-yl-(3,4-dimethoxyphenyl)methyl]propan-1-amine?
The InChIKey is FGOPSEPSGBLJCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO2/c1-4-12-19-18(14-8-6-5-7-9-14)15-10-11-16(20-2)17(13-15)21-3/h8,10-11,13,18-19H,4-7,9,12H2,1-3H3.
What are the key properties of N-[cyclohexen-1-yl-(3,4-dimethoxyphenyl)methyl]propan-1-amine?
N-[cyclohexen-1-yl-(3,4-dimethoxyphenyl)methyl]propan-1-amine has a molecular weight of 289.42 g/mol, XLogP of 4.24, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[cyclohexen-1-yl-(3,4-dimethoxyphenyl)methyl]propan-1-amine is sourced from PubChem (CID 62079043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).