N'-(1-aminoethyl)butane-1,4-diamine

C6H17N3 — CID 21119792

IUPACN'-(1-aminoethyl)butane-1,4-diamine
SMILESCC(N)NCCCCN
InChIInChI=1S/C6H17N3/c1-6(8)9-5-3-2-4-7/h6,9H,2-5,7-8H2,1H3
InChIKeySDJSJRLDDPCRFH-UHFFFAOYSA-N
MW131.22 g/mol
LogP-0.38
Rot. Bonds5

About N'-(1-aminoethyl)butane-1,4-diamine

N'-(1-aminoethyl)butane-1,4-diamine (PubChem CID 21119792) has the molecular formula C6H17N3 and a molecular weight of 131.22 g/mol. Its IUPAC name is N'-(1-aminoethyl)butane-1,4-diamine.

Molecular Properties

Compound NameN'-(1-aminoethyl)butane-1,4-diamine
PubChem CID21119792
Molecular FormulaC6H17N3
Molecular Weight131.22 g/mol
Exact Mass131.14
IUPAC NameN'-(1-aminoethyl)butane-1,4-diamine
SMILESCC(N)NCCCCN
InChIInChI=1S/C6H17N3/c1-6(8)9-5-3-2-4-7/h6,9H,2-5,7-8H2,1H3
InChIKeySDJSJRLDDPCRFH-UHFFFAOYSA-N
XLogP-0.38
TPSA64.07 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500131.22
LogP ≤ 5-0.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N'-propan-2-yloctane-1,8-diamine
CID 138605826
1-N'-pentylethane-1,1-diamine
CID 87708859
1-N'-nonylethane-1,1-diamine
CID 141374358
N'-(2-aminoethyl)-N-[5-(propan-2-ylamino)pentyl]pentane-1,5-diamine;N'-[5-[5-(propan-2-ylamino)pentylamino]pentyl]pentane-1,5-diamine;N'-[5-(propan-2-ylamino)pentyl]pentane-1,5-diamine;N'-[3-(propan-2-ylamino)propyl]butane-1,4-diamine;N'-[3-(propan-2-ylamino)propyl]octane-1,8-diamine
CID 158904101
(2S)-2-(4-aminobutylamino)propanoic acid
CID 45082347
1-N'-(6-aminohexyl)hexane-1,1,6-triamine
CID 123601298
1-amino-4-(1-aminoethylamino)butane-1-thiol
CID 91237614
N'-[1-[(2-methylpropan-2-yl)oxy]ethyl]butane-1,4-diamine
CID 123202708
1-N-(4-aminobutyl)pentane-1,4-diamine
CID 91335741
N'-dodecan-2-ylpentane-1,5-diamine
CID 175187271
1-N'-propylethane-1,1-diamine;hydrochloride
CID 140981166
1-(3-aminopropylamino)ethanesulfonic acid
CID 87212350

Frequently Asked Questions

What is the IUPAC name of N'-(1-aminoethyl)butane-1,4-diamine?
The IUPAC name of N'-(1-aminoethyl)butane-1,4-diamine (CID 21119792) is N'-(1-aminoethyl)butane-1,4-diamine.
What is the SMILES notation for N'-(1-aminoethyl)butane-1,4-diamine?
The canonical SMILES for N'-(1-aminoethyl)butane-1,4-diamine is CC(N)NCCCCN.
What is the InChIKey of N'-(1-aminoethyl)butane-1,4-diamine?
The InChIKey is SDJSJRLDDPCRFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H17N3/c1-6(8)9-5-3-2-4-7/h6,9H,2-5,7-8H2,1H3.
What are the key properties of N'-(1-aminoethyl)butane-1,4-diamine?
N'-(1-aminoethyl)butane-1,4-diamine has a molecular weight of 131.22 g/mol, XLogP of -0.38, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(1-aminoethyl)butane-1,4-diamine is sourced from PubChem (CID 21119792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).