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

C16H27N3O — CID 43251514

IUPAC3-[4-[(3-methoxyphenyl)methyl]-1,4-diazepan-1-yl]propan-1-amine
SMILESCOc1cccc(CN2CCCN(CCCN)CC2)c1
InChIInChI=1S/C16H27N3O/c1-20-16-6-2-5-15(13-16)14-19-10-4-9-18(11-12-19)8-3-7-17/h2,5-6,13H,3-4,7-12,14,17H2,1H3
InChIKeyWYAQRDVMTAYRRQ-UHFFFAOYSA-N
MW277.41 g/mol
LogP1.55
Rot. Bonds6

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

3-[4-[(3-methoxyphenyl)methyl]-1,4-diazepan-1-yl]propan-1-amine (PubChem CID 43251514) has the molecular formula C16H27N3O and a molecular weight of 277.41 g/mol. Its IUPAC name is 3-[4-[(3-methoxyphenyl)methyl]-1,4-diazepan-1-yl]propan-1-amine.

Molecular Properties

Compound Name3-[4-[(3-methoxyphenyl)methyl]-1,4-diazepan-1-yl]propan-1-amine
PubChem CID43251514
Molecular FormulaC16H27N3O
Molecular Weight277.41 g/mol
Exact Mass277.22
IUPAC Name3-[4-[(3-methoxyphenyl)methyl]-1,4-diazepan-1-yl]propan-1-amine
SMILESCOc1cccc(CN2CCCN(CCCN)CC2)c1
InChIInChI=1S/C16H27N3O/c1-20-16-6-2-5-15(13-16)14-19-10-4-9-18(11-12-19)8-3-7-17/h2,5-6,13H,3-4,7-12,14,17H2,1H3
InChIKeyWYAQRDVMTAYRRQ-UHFFFAOYSA-N
XLogP1.55
TPSA41.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3-methoxyphenyl)methyl]piperidine;phenylmethanamine
CID 174819320
1-(2-chloroethyl)-4-[(3-methoxyphenyl)methyl]piperazine
CID 23363898
3-[4-[(2-fluoro-4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]propan-1-amine
CID 102876137
3-[4-[(3-fluoro-4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]propan-1-amine
CID 43251546
1-[(3-methoxyphenyl)methyl]-4-[(4-methoxyphenyl)methyl]piperazine
CID 2873492
3-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]oxypropan-1-amine
CID 79732597
ethane;1-ethyl-4-[(3-methoxyphenyl)methyl]piperazine
CID 166149452
3-[3-(azepan-1-ylmethyl)phenoxy]propan-1-amine
CID 14625124
3-[4-[2-(4-methoxyphenyl)ethyl]-1,4-diazepan-1-yl]propan-1-amine
CID 65431024
1-(3-methoxyphenyl)-4-[(3-methoxyphenyl)methyl]piperazine
CID 22199424
1-[3-(3-methoxyphenyl)propyl]-4-methylpiperazine
CID 170862318
3-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]propan-1-amine
CID 43251327

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3-methoxyphenyl)methyl]-1,4-diazepan-1-yl]propan-1-amine?
The IUPAC name of 3-[4-[(3-methoxyphenyl)methyl]-1,4-diazepan-1-yl]propan-1-amine (CID 43251514) is 3-[4-[(3-methoxyphenyl)methyl]-1,4-diazepan-1-yl]propan-1-amine.
What is the SMILES notation for 3-[4-[(3-methoxyphenyl)methyl]-1,4-diazepan-1-yl]propan-1-amine?
The canonical SMILES for 3-[4-[(3-methoxyphenyl)methyl]-1,4-diazepan-1-yl]propan-1-amine is COc1cccc(CN2CCCN(CCCN)CC2)c1.
What is the InChIKey of 3-[4-[(3-methoxyphenyl)methyl]-1,4-diazepan-1-yl]propan-1-amine?
The InChIKey is WYAQRDVMTAYRRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O/c1-20-16-6-2-5-15(13-16)14-19-10-4-9-18(11-12-19)8-3-7-17/h2,5-6,13H,3-4,7-12,14,17H2,1H3.
What are the key properties of 3-[4-[(3-methoxyphenyl)methyl]-1,4-diazepan-1-yl]propan-1-amine?
3-[4-[(3-methoxyphenyl)methyl]-1,4-diazepan-1-yl]propan-1-amine has a molecular weight of 277.41 g/mol, XLogP of 1.55, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(3-methoxyphenyl)methyl]-1,4-diazepan-1-yl]propan-1-amine is sourced from PubChem (CID 43251514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).