4-(1,4-diazepan-1-yl)butan-1-amine

C9H21N3 — CID 64981149

IUPAC4-(1,4-diazepan-1-yl)butan-1-amine
SMILESNCCCCN1CCCNCC1
InChIInChI=1S/C9H21N3/c10-4-1-2-7-12-8-3-5-11-6-9-12/h11H,1-10H2
InChIKeyPMRRGCOECAFSEZ-UHFFFAOYSA-N
MW171.29 g/mol
LogP0.02
Rot. Bonds4

About 4-(1,4-diazepan-1-yl)butan-1-amine

4-(1,4-diazepan-1-yl)butan-1-amine (PubChem CID 64981149) has the molecular formula C9H21N3 and a molecular weight of 171.29 g/mol. Its IUPAC name is 4-(1,4-diazepan-1-yl)butan-1-amine.

Molecular Properties

Compound Name4-(1,4-diazepan-1-yl)butan-1-amine
PubChem CID64981149
Molecular FormulaC9H21N3
Molecular Weight171.29 g/mol
Exact Mass171.17
IUPAC Name4-(1,4-diazepan-1-yl)butan-1-amine
SMILESNCCCCN1CCCNCC1
InChIInChI=1S/C9H21N3/c10-4-1-2-7-12-8-3-5-11-6-9-12/h11H,1-10H2
InChIKeyPMRRGCOECAFSEZ-UHFFFAOYSA-N
XLogP0.02
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.29
LogP ≤ 50.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(1,4,8-triazacycloundec-1-yl)propan-1-amine
CID 142128574
4-piperazin-1-ylbutan-1-amine;dihydrochloride
CID 139993876
5-piperazin-1-ylpentan-1-amine;hydrochloride
CID 86346240
N'-[4-(1,5,9-triazacyclododec-1-yl)butyl]butane-1,4-diamine
CID 166625566
1-(2-pyrrolidin-1-ylethyl)-1,4-diazepane
CID 2772404
6-(azetidin-1-yl)hexan-1-amine
CID 18952651
N-(2-aminoethyl)-N'-[2-[3-(1,4,8,11-tetrazacyclotetradec-1-yl)propylamino]ethyl]propane-1,3-diamine
CID 24905558
9-piperidin-1-ylnonan-1-amine
CID 123762077
7-(azepan-1-yl)heptan-1-amine
CID 28597448
1-butyl-1,4-diazepane;ethane
CID 168976024
1-(3-chloropropyl)-1,4-diazepane;dihydrochloride
CID 44784791
1-heptyl-1,4,8,11-tetrazacyclotetradecane
CID 101356970

Frequently Asked Questions

What is the IUPAC name of 4-(1,4-diazepan-1-yl)butan-1-amine?
The IUPAC name of 4-(1,4-diazepan-1-yl)butan-1-amine (CID 64981149) is 4-(1,4-diazepan-1-yl)butan-1-amine.
What is the SMILES notation for 4-(1,4-diazepan-1-yl)butan-1-amine?
The canonical SMILES for 4-(1,4-diazepan-1-yl)butan-1-amine is NCCCCN1CCCNCC1.
What is the InChIKey of 4-(1,4-diazepan-1-yl)butan-1-amine?
The InChIKey is PMRRGCOECAFSEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21N3/c10-4-1-2-7-12-8-3-5-11-6-9-12/h11H,1-10H2.
What are the key properties of 4-(1,4-diazepan-1-yl)butan-1-amine?
4-(1,4-diazepan-1-yl)butan-1-amine has a molecular weight of 171.29 g/mol, XLogP of 0.02, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,4-diazepan-1-yl)butan-1-amine is sourced from PubChem (CID 64981149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).