N-[[4-(azepan-1-yl)-3-chlorophenyl]methyl]-2-methoxyethanamine

C16H25ClN2O — CID 81148520

IUPACN-[[4-(azepan-1-yl)-3-chlorophenyl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1ccc(N2CCCCCC2)c(Cl)c1
InChIInChI=1S/C16H25ClN2O/c1-20-11-8-18-13-14-6-7-16(15(17)12-14)19-9-4-2-3-5-10-19/h6-7,12,18H,2-5,8-11,13H2,1H3
InChIKeyVPIRRSIFHBRGCM-UHFFFAOYSA-N
MW296.84 g/mol
LogP3.46
Rot. Bonds6

About N-[[4-(azepan-1-yl)-3-chlorophenyl]methyl]-2-methoxyethanamine

N-[[4-(azepan-1-yl)-3-chlorophenyl]methyl]-2-methoxyethanamine (PubChem CID 81148520) has the molecular formula C16H25ClN2O and a molecular weight of 296.84 g/mol. Its IUPAC name is N-[[4-(azepan-1-yl)-3-chlorophenyl]methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[[4-(azepan-1-yl)-3-chlorophenyl]methyl]-2-methoxyethanamine
PubChem CID81148520
Molecular FormulaC16H25ClN2O
Molecular Weight296.84 g/mol
Exact Mass296.17
IUPAC NameN-[[4-(azepan-1-yl)-3-chlorophenyl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1ccc(N2CCCCCC2)c(Cl)c1
InChIInChI=1S/C16H25ClN2O/c1-20-11-8-18-13-14-6-7-16(15(17)12-14)19-9-4-2-3-5-10-19/h6-7,12,18H,2-5,8-11,13H2,1H3
InChIKeyVPIRRSIFHBRGCM-UHFFFAOYSA-N
XLogP3.46
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.84
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[[3-chloro-4-(1,4-thiazepan-4-yl)phenyl]methyl]-2-methoxyethanamine
CID 81149247
N-[[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]methyl]-2-methoxyethanamine
CID 81148385
2-methoxy-N-[(3-methoxy-4-piperidin-1-ylphenyl)methyl]ethanamine
CID 84754658
N-[[4-(azocan-1-yl)-3-fluorophenyl]methyl]-2-methoxyethanamine
CID 63060536
N-[(3-ethoxy-4-piperidin-1-ylphenyl)methyl]-2-methoxyethanamine
CID 84749663
N-[[3-chloro-4-(3,4-dimethylpiperazin-1-yl)phenyl]methyl]-2-methoxyethanamine
CID 81144196
N-[[3-chloro-4-(2-methylpyrrolidin-1-yl)phenyl]methyl]-2-methoxyethanamine
CID 81149735
N-[(3-chloro-4-pyrazol-1-ylphenyl)methyl]-2-methoxyethanamine
CID 81150264
N-[(4-bromo-3-chlorophenyl)methyl]-2-methoxyethanamine
CID 81294847
N-[[3-chloro-4-(2-ethyl-5-methylpyrrolidin-1-yl)phenyl]methyl]-2-methoxyethanamine
CID 83219563
2-methoxy-N-[(6-piperidin-1-yl-3-pyridinyl)methyl]ethanamine
CID 80628704
N-[[4-(azepan-1-yl)-3-methoxyphenyl]methyl]propan-1-amine
CID 84754166

Frequently Asked Questions

What is the IUPAC name of N-[[4-(azepan-1-yl)-3-chlorophenyl]methyl]-2-methoxyethanamine?
The IUPAC name of N-[[4-(azepan-1-yl)-3-chlorophenyl]methyl]-2-methoxyethanamine (CID 81148520) is N-[[4-(azepan-1-yl)-3-chlorophenyl]methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[[4-(azepan-1-yl)-3-chlorophenyl]methyl]-2-methoxyethanamine?
The canonical SMILES for N-[[4-(azepan-1-yl)-3-chlorophenyl]methyl]-2-methoxyethanamine is COCCNCc1ccc(N2CCCCCC2)c(Cl)c1.
What is the InChIKey of N-[[4-(azepan-1-yl)-3-chlorophenyl]methyl]-2-methoxyethanamine?
The InChIKey is VPIRRSIFHBRGCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25ClN2O/c1-20-11-8-18-13-14-6-7-16(15(17)12-14)19-9-4-2-3-5-10-19/h6-7,12,18H,2-5,8-11,13H2,1H3.
What are the key properties of N-[[4-(azepan-1-yl)-3-chlorophenyl]methyl]-2-methoxyethanamine?
N-[[4-(azepan-1-yl)-3-chlorophenyl]methyl]-2-methoxyethanamine has a molecular weight of 296.84 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(azepan-1-yl)-3-chlorophenyl]methyl]-2-methoxyethanamine is sourced from PubChem (CID 81148520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).