N-[2-(azepan-1-yl)ethyl]-1-(3,4-dimethoxyphenyl)propan-2-amine

C19H32N2O2 — CID 119164926

IUPACN-[2-(azepan-1-yl)ethyl]-1-(3,4-dimethoxyphenyl)propan-2-amine
SMILESCOc1ccc(CC(C)NCCN2CCCCCC2)cc1OC
InChIInChI=1S/C19H32N2O2/c1-16(20-10-13-21-11-6-4-5-7-12-21)14-17-8-9-18(22-2)19(15-17)23-3/h8-9,15-16,20H,4-7,10-14H2,1-3H3
InChIKeyGVPRCHGXAGDEGT-UHFFFAOYSA-N
MW320.48 g/mol
LogP3.10
Rot. Bonds8

About N-[2-(azepan-1-yl)ethyl]-1-(3,4-dimethoxyphenyl)propan-2-amine

N-[2-(azepan-1-yl)ethyl]-1-(3,4-dimethoxyphenyl)propan-2-amine (PubChem CID 119164926) has the molecular formula C19H32N2O2 and a molecular weight of 320.48 g/mol. Its IUPAC name is N-[2-(azepan-1-yl)ethyl]-1-(3,4-dimethoxyphenyl)propan-2-amine.

Molecular Properties

Compound NameN-[2-(azepan-1-yl)ethyl]-1-(3,4-dimethoxyphenyl)propan-2-amine
PubChem CID119164926
Molecular FormulaC19H32N2O2
Molecular Weight320.48 g/mol
Exact Mass320.25
IUPAC NameN-[2-(azepan-1-yl)ethyl]-1-(3,4-dimethoxyphenyl)propan-2-amine
SMILESCOc1ccc(CC(C)NCCN2CCCCCC2)cc1OC
InChIInChI=1S/C19H32N2O2/c1-16(20-10-13-21-11-6-4-5-7-12-21)14-17-8-9-18(22-2)19(15-17)23-3/h8-9,15-16,20H,4-7,10-14H2,1-3H3
InChIKeyGVPRCHGXAGDEGT-UHFFFAOYSA-N
XLogP3.10
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.48
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3,4-dimethoxyphenyl)-N-propylpropan-2-amine
CID 43200450
2-methoxy-5-[2-(2-morpholin-4-ylethylamino)propyl]aniline
CID 82257448
1-phenyl-N-(2-piperidin-1-ylethyl)propan-2-amine
CID 114993345
1-(4-methoxyphenyl)-N-(3-piperidin-1-ylpropyl)propan-2-amine
CID 43508773
1-(3,4-dimethoxyphenyl)-N-(2-methylsulfinylethyl)propan-2-amine
CID 115720737
1-(3,4-dimethoxyphenyl)-N-prop-2-ynylpropan-2-amine
CID 43200513
N-[1-(3,4-dimethoxyphenyl)propan-2-yl]-N',N'-dimethylpropane-1,3-diamine
CID 43201516
N-[1-(3,4-dimethoxyphenyl)propan-2-yl]-3,3,3-trifluoropropan-1-amine
CID 63225927
(2S)-N-(2-piperidin-1-ylethyl)-1-[3-(trifluoromethyl)phenyl]propan-2-amine
CID 757431
1-(3,4-dimethoxyphenyl)-N-[2-(2-methylpropoxy)ethyl]propan-2-amine
CID 115713699
1-(2-methoxy-5-methylphenyl)-N-(2-piperidin-1-ylethyl)ethanamine
CID 60695784
N-[1-(3,4-dimethoxyphenyl)propan-2-yl]-2-methoxy-2-methylpropan-1-amine
CID 115728675

Frequently Asked Questions

What is the IUPAC name of N-[2-(azepan-1-yl)ethyl]-1-(3,4-dimethoxyphenyl)propan-2-amine?
The IUPAC name of N-[2-(azepan-1-yl)ethyl]-1-(3,4-dimethoxyphenyl)propan-2-amine (CID 119164926) is N-[2-(azepan-1-yl)ethyl]-1-(3,4-dimethoxyphenyl)propan-2-amine.
What is the SMILES notation for N-[2-(azepan-1-yl)ethyl]-1-(3,4-dimethoxyphenyl)propan-2-amine?
The canonical SMILES for N-[2-(azepan-1-yl)ethyl]-1-(3,4-dimethoxyphenyl)propan-2-amine is COc1ccc(CC(C)NCCN2CCCCCC2)cc1OC.
What is the InChIKey of N-[2-(azepan-1-yl)ethyl]-1-(3,4-dimethoxyphenyl)propan-2-amine?
The InChIKey is GVPRCHGXAGDEGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N2O2/c1-16(20-10-13-21-11-6-4-5-7-12-21)14-17-8-9-18(22-2)19(15-17)23-3/h8-9,15-16,20H,4-7,10-14H2,1-3H3.
What are the key properties of N-[2-(azepan-1-yl)ethyl]-1-(3,4-dimethoxyphenyl)propan-2-amine?
N-[2-(azepan-1-yl)ethyl]-1-(3,4-dimethoxyphenyl)propan-2-amine has a molecular weight of 320.48 g/mol, XLogP of 3.10, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(azepan-1-yl)ethyl]-1-(3,4-dimethoxyphenyl)propan-2-amine is sourced from PubChem (CID 119164926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).