3-[4-[2-(4-methoxyphenyl)ethyl]-1,4-diazepan-1-yl]propan-1-amine

C17H29N3O — CID 65431024

IUPAC3-[4-[2-(4-methoxyphenyl)ethyl]-1,4-diazepan-1-yl]propan-1-amine
SMILESCOc1ccc(CCN2CCCN(CCCN)CC2)cc1
InChIInChI=1S/C17H29N3O/c1-21-17-6-4-16(5-7-17)8-13-20-12-3-11-19(14-15-20)10-2-9-18/h4-7H,2-3,8-15,18H2,1H3
InChIKeyXDMLXUVDHRVZJR-UHFFFAOYSA-N
MW291.44 g/mol
LogP1.59
Rot. Bonds7

About 3-[4-[2-(4-methoxyphenyl)ethyl]-1,4-diazepan-1-yl]propan-1-amine

3-[4-[2-(4-methoxyphenyl)ethyl]-1,4-diazepan-1-yl]propan-1-amine (PubChem CID 65431024) has the molecular formula C17H29N3O and a molecular weight of 291.44 g/mol. Its IUPAC name is 3-[4-[2-(4-methoxyphenyl)ethyl]-1,4-diazepan-1-yl]propan-1-amine.

Molecular Properties

Compound Name3-[4-[2-(4-methoxyphenyl)ethyl]-1,4-diazepan-1-yl]propan-1-amine
PubChem CID65431024
Molecular FormulaC17H29N3O
Molecular Weight291.44 g/mol
Exact Mass291.23
IUPAC Name3-[4-[2-(4-methoxyphenyl)ethyl]-1,4-diazepan-1-yl]propan-1-amine
SMILESCOc1ccc(CCN2CCCN(CCCN)CC2)cc1
InChIInChI=1S/C17H29N3O/c1-21-17-6-4-16(5-7-17)8-13-20-12-3-11-19(14-15-20)10-2-9-18/h4-7H,2-3,8-15,18H2,1H3
InChIKeyXDMLXUVDHRVZJR-UHFFFAOYSA-N
XLogP1.59
TPSA41.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.44
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-(4-methoxyphenyl)propyl]piperidine
CID 42640027
1-[6-(4-methoxyphenyl)hexyl]piperidine
CID 129295861
3-[4-[(3-methoxyphenyl)methyl]-1,4-diazepan-1-yl]propan-1-amine
CID 43251514
3-[4-[(2-fluoro-4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]propan-1-amine
CID 102876137
1-[2-(4-methoxyphenyl)ethyl]-4-propan-2-ylpiperazine
CID 175628874
1-[2-(4-methoxyphenyl)ethyl]piperidin-3-amine
CID 61296672
1,4,7-tris[(4-methoxyphenyl)methyl]-1,4,7-triazecane
CID 66887441
3-[4-(4-methoxyphenyl)piperidin-1-yl]propan-1-amine
CID 94689546
4-[4-(4-methoxyphenyl)piperazin-1-yl]butan-1-amine;hydrochloride
CID 68547015
3-[4-[2-(1-methylpyrazol-4-yl)ethyl]-1,4-diazepan-1-yl]propan-1-amine
CID 103000108
8-[2-(4-methoxyphenyl)ethyl]-8-aza-5-azoniaspiro[4.5]decane bromide
CID 24758718
3-(4-methoxyphenyl)propan-1-amine;hydrochloride
CID 3029814

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(4-methoxyphenyl)ethyl]-1,4-diazepan-1-yl]propan-1-amine?
The IUPAC name of 3-[4-[2-(4-methoxyphenyl)ethyl]-1,4-diazepan-1-yl]propan-1-amine (CID 65431024) is 3-[4-[2-(4-methoxyphenyl)ethyl]-1,4-diazepan-1-yl]propan-1-amine.
What is the SMILES notation for 3-[4-[2-(4-methoxyphenyl)ethyl]-1,4-diazepan-1-yl]propan-1-amine?
The canonical SMILES for 3-[4-[2-(4-methoxyphenyl)ethyl]-1,4-diazepan-1-yl]propan-1-amine is COc1ccc(CCN2CCCN(CCCN)CC2)cc1.
What is the InChIKey of 3-[4-[2-(4-methoxyphenyl)ethyl]-1,4-diazepan-1-yl]propan-1-amine?
The InChIKey is XDMLXUVDHRVZJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O/c1-21-17-6-4-16(5-7-17)8-13-20-12-3-11-19(14-15-20)10-2-9-18/h4-7H,2-3,8-15,18H2,1H3.
What are the key properties of 3-[4-[2-(4-methoxyphenyl)ethyl]-1,4-diazepan-1-yl]propan-1-amine?
3-[4-[2-(4-methoxyphenyl)ethyl]-1,4-diazepan-1-yl]propan-1-amine has a molecular weight of 291.44 g/mol, XLogP of 1.59, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(4-methoxyphenyl)ethyl]-1,4-diazepan-1-yl]propan-1-amine is sourced from PubChem (CID 65431024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).