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

C18H39N3 — CID 43252867

IUPAC4-(4-nonyl-1,4-diazepan-1-yl)butan-1-amine
SMILESCCCCCCCCCN1CCCN(CCCCN)CC1
InChIInChI=1S/C18H39N3/c1-2-3-4-5-6-7-9-13-20-15-11-16-21(18-17-20)14-10-8-12-19/h2-19H2,1H3
InChIKeyOQYFIVUAZQKNFB-UHFFFAOYSA-N
MW297.53 g/mol
LogP3.48
Rot. Bonds12

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

4-(4-nonyl-1,4-diazepan-1-yl)butan-1-amine (PubChem CID 43252867) has the molecular formula C18H39N3 and a molecular weight of 297.53 g/mol. Its IUPAC name is 4-(4-nonyl-1,4-diazepan-1-yl)butan-1-amine.

Molecular Properties

Compound Name4-(4-nonyl-1,4-diazepan-1-yl)butan-1-amine
PubChem CID43252867
Molecular FormulaC18H39N3
Molecular Weight297.53 g/mol
Exact Mass297.31
IUPAC Name4-(4-nonyl-1,4-diazepan-1-yl)butan-1-amine
SMILESCCCCCCCCCN1CCCN(CCCCN)CC1
InChIInChI=1S/C18H39N3/c1-2-3-4-5-6-7-9-13-20-15-11-16-21(18-17-20)14-10-8-12-19/h2-19H2,1H3
InChIKeyOQYFIVUAZQKNFB-UHFFFAOYSA-N
XLogP3.48
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
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-pentyl-1,4-diazepan-1-yl)butan-1-amine
CID 43252830
5-(4-nonylpiperazin-1-yl)pentan-1-amine
CID 43253095
4-(4-pentylpiperazin-1-yl)butan-1-amine
CID 43252747
1,4,7,10-tetraheptyl-1,4,7,10-tetrazacyclotridecane
CID 24824731
1-heptylazetidine
CID 134402356
6-(azetidin-1-yl)hexan-1-amine
CID 18952651
2-(4-hexylpiperazin-1-yl)ethanamine
CID 28913883
4-[4-(2-butoxyethyl)-1,4-diazepan-1-yl]butan-1-amine
CID 61483102
1-[4-(5-aminopentyl)-1,4-diazepan-1-yl]hexan-1-one
CID 43252098
1-octylaziridine
CID 544653
1,4,7-tridodecyl-1,4,7-triazonane
CID 66887116
3-(4-butylpiperazin-1-yl)propan-1-amine
CID 15485218

Frequently Asked Questions

What is the IUPAC name of 4-(4-nonyl-1,4-diazepan-1-yl)butan-1-amine?
The IUPAC name of 4-(4-nonyl-1,4-diazepan-1-yl)butan-1-amine (CID 43252867) is 4-(4-nonyl-1,4-diazepan-1-yl)butan-1-amine.
What is the SMILES notation for 4-(4-nonyl-1,4-diazepan-1-yl)butan-1-amine?
The canonical SMILES for 4-(4-nonyl-1,4-diazepan-1-yl)butan-1-amine is CCCCCCCCCN1CCCN(CCCCN)CC1.
What is the InChIKey of 4-(4-nonyl-1,4-diazepan-1-yl)butan-1-amine?
The InChIKey is OQYFIVUAZQKNFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H39N3/c1-2-3-4-5-6-7-9-13-20-15-11-16-21(18-17-20)14-10-8-12-19/h2-19H2,1H3.
What are the key properties of 4-(4-nonyl-1,4-diazepan-1-yl)butan-1-amine?
4-(4-nonyl-1,4-diazepan-1-yl)butan-1-amine has a molecular weight of 297.53 g/mol, XLogP of 3.48, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-nonyl-1,4-diazepan-1-yl)butan-1-amine is sourced from PubChem (CID 43252867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).