3-(4-octyl-1,4-diazepan-1-yl)pentan-1-amine

C18H39N3 — CID 43253288

IUPAC3-(4-octyl-1,4-diazepan-1-yl)pentan-1-amine
SMILESCCCCCCCCN1CCCN(C(CC)CCN)CC1
InChIInChI=1S/C18H39N3/c1-3-5-6-7-8-9-13-20-14-10-15-21(17-16-20)18(4-2)11-12-19/h18H,3-17,19H2,1-2H3
InChIKeyBFOYQXFSWJNDBI-UHFFFAOYSA-N
MW297.53 g/mol
LogP3.48
Rot. Bonds11

About 3-(4-octyl-1,4-diazepan-1-yl)pentan-1-amine

3-(4-octyl-1,4-diazepan-1-yl)pentan-1-amine (PubChem CID 43253288) has the molecular formula C18H39N3 and a molecular weight of 297.53 g/mol. Its IUPAC name is 3-(4-octyl-1,4-diazepan-1-yl)pentan-1-amine.

Molecular Properties

Compound Name3-(4-octyl-1,4-diazepan-1-yl)pentan-1-amine
PubChem CID43253288
Molecular FormulaC18H39N3
Molecular Weight297.53 g/mol
Exact Mass297.31
IUPAC Name3-(4-octyl-1,4-diazepan-1-yl)pentan-1-amine
SMILESCCCCCCCCN1CCCN(C(CC)CCN)CC1
InChIInChI=1S/C18H39N3/c1-3-5-6-7-8-9-13-20-14-10-15-21(17-16-20)18(4-2)11-12-19/h18H,3-17,19H2,1-2H3
InChIKeyBFOYQXFSWJNDBI-UHFFFAOYSA-N
XLogP3.48
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.53
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(4-nonyl-1,4-diazepan-1-yl)butan-1-amine
CID 43252867
4-(4-pentyl-1,4-diazepan-1-yl)butan-1-amine
CID 43252830
1,4,7,10-tetraheptyl-1,4,7,10-tetrazacyclotridecane
CID 24824731
3-[4-(4,4,4-trifluorobutyl)piperazin-1-yl]pentan-1-amine
CID 115513334
1-[4-(1-aminopentan-3-yl)-1,4-diazepan-1-yl]pentan-1-one
CID 43252176
4-[4-(1-aminopentan-3-yl)piperazin-1-yl]-N-methylbutanamide
CID 63892035
1-heptylazetidine
CID 134402356
3-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]pentan-1-amine
CID 43253206
2-(4-hexylpiperazin-1-yl)ethanamine
CID 28913883
5-(4-nonylpiperazin-1-yl)pentan-1-amine
CID 43253095
1-heptan-3-ylazetidine
CID 172721722
3-(4-pentan-2-yl-1,4-diazepan-1-yl)propan-1-amine
CID 107895614

Frequently Asked Questions

What is the IUPAC name of 3-(4-octyl-1,4-diazepan-1-yl)pentan-1-amine?
The IUPAC name of 3-(4-octyl-1,4-diazepan-1-yl)pentan-1-amine (CID 43253288) is 3-(4-octyl-1,4-diazepan-1-yl)pentan-1-amine.
What is the SMILES notation for 3-(4-octyl-1,4-diazepan-1-yl)pentan-1-amine?
The canonical SMILES for 3-(4-octyl-1,4-diazepan-1-yl)pentan-1-amine is CCCCCCCCN1CCCN(C(CC)CCN)CC1.
What is the InChIKey of 3-(4-octyl-1,4-diazepan-1-yl)pentan-1-amine?
The InChIKey is BFOYQXFSWJNDBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H39N3/c1-3-5-6-7-8-9-13-20-14-10-15-21(17-16-20)18(4-2)11-12-19/h18H,3-17,19H2,1-2H3.
What are the key properties of 3-(4-octyl-1,4-diazepan-1-yl)pentan-1-amine?
3-(4-octyl-1,4-diazepan-1-yl)pentan-1-amine has a molecular weight of 297.53 g/mol, XLogP of 3.48, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-octyl-1,4-diazepan-1-yl)pentan-1-amine is sourced from PubChem (CID 43253288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).