5-N-[5-(butylamino)hexa-1,5-dien-2-yl]hept-6-ene-1,5-diamine

C17H33N3 — CID 176943836

IUPAC5-N-[5-(butylamino)hexa-1,5-dien-2-yl]hept-6-ene-1,5-diamine
SMILESC=CC(CCCCN)NC(=C)CCC(=C)NCCCC
InChIInChI=1S/C17H33N3/c1-5-7-14-19-15(3)11-12-16(4)20-17(6-2)10-8-9-13-18/h6,17,19-20H,2-5,7-14,18H2,1H3
InChIKeyRNGRDORQWIUBHO-UHFFFAOYSA-N
MW279.47 g/mol
LogP3.46
Rot. Bonds14

About 5-N-[5-(butylamino)hexa-1,5-dien-2-yl]hept-6-ene-1,5-diamine

5-N-[5-(butylamino)hexa-1,5-dien-2-yl]hept-6-ene-1,5-diamine (PubChem CID 176943836) has the molecular formula C17H33N3 and a molecular weight of 279.47 g/mol. Its IUPAC name is 5-N-[5-(butylamino)hexa-1,5-dien-2-yl]hept-6-ene-1,5-diamine.

Molecular Properties

Compound Name5-N-[5-(butylamino)hexa-1,5-dien-2-yl]hept-6-ene-1,5-diamine
PubChem CID176943836
Molecular FormulaC17H33N3
Molecular Weight279.47 g/mol
Exact Mass279.27
IUPAC Name5-N-[5-(butylamino)hexa-1,5-dien-2-yl]hept-6-ene-1,5-diamine
SMILESC=CC(CCCCN)NC(=C)CCC(=C)NCCCC
InChIInChI=1S/C17H33N3/c1-5-7-14-19-15(3)11-12-16(4)20-17(6-2)10-8-9-13-18/h6,17,19-20H,2-5,7-14,18H2,1H3
InChIKeyRNGRDORQWIUBHO-UHFFFAOYSA-N
XLogP3.46
TPSA50.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.47
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-pent-1-en-3-ylnon-1-en-2-amine
CID 145435341
N-butylhept-1-en-2-amine
CID 170620308
6-amino-N-butylhexanamide
CID 14914743
7-amino-N-butylheptanamide
CID 24689519
N-[6-amino-1-[[8-[[6-amino-1-[[8-[[6-amino-1-[[8-[[6-amino-1-oxo-1-(pentylamino)hexan-2-yl]amino]-8-oxooctyl]amino]-1-oxohexan-2-yl]amino]-8-oxooctyl]amino]-1-oxohexan-2-yl]amino]-8-oxooctyl]amino]-1-oxohexan-2-yl]dodecanamide
CID 122633004
N-[6-amino-1-[6-[[6-amino-2-(dodecanoylamino)hexanoyl]amino]hexylamino]-1-oxohexan-2-yl]dodecanamide
CID 10010617
N-hept-1-en-2-yl-6-methylheptan-1-amine
CID 155148528
N-(7-amino-2-oxoheptan-3-yl)-6-(5-aminopentanoylamino)-2-(hexanoylamino)hexanamide
CID 144955370
2-[[6-(5-aminopentanoylamino)-2-(hexanoylamino)hexanoyl]amino]-6-(pentanoylamino)hexanamide
CID 144955525
N-(9-aminononyl)nonanamide
CID 154091260
N-(6-aminohexyl)dodecanamide
CID 13030555
N-(4-aminobutyl)tetracosanamide
CID 171117181

Frequently Asked Questions

What is the IUPAC name of 5-N-[5-(butylamino)hexa-1,5-dien-2-yl]hept-6-ene-1,5-diamine?
The IUPAC name of 5-N-[5-(butylamino)hexa-1,5-dien-2-yl]hept-6-ene-1,5-diamine (CID 176943836) is 5-N-[5-(butylamino)hexa-1,5-dien-2-yl]hept-6-ene-1,5-diamine.
What is the SMILES notation for 5-N-[5-(butylamino)hexa-1,5-dien-2-yl]hept-6-ene-1,5-diamine?
The canonical SMILES for 5-N-[5-(butylamino)hexa-1,5-dien-2-yl]hept-6-ene-1,5-diamine is C=CC(CCCCN)NC(=C)CCC(=C)NCCCC.
What is the InChIKey of 5-N-[5-(butylamino)hexa-1,5-dien-2-yl]hept-6-ene-1,5-diamine?
The InChIKey is RNGRDORQWIUBHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33N3/c1-5-7-14-19-15(3)11-12-16(4)20-17(6-2)10-8-9-13-18/h6,17,19-20H,2-5,7-14,18H2,1H3.
What are the key properties of 5-N-[5-(butylamino)hexa-1,5-dien-2-yl]hept-6-ene-1,5-diamine?
5-N-[5-(butylamino)hexa-1,5-dien-2-yl]hept-6-ene-1,5-diamine has a molecular weight of 279.47 g/mol, XLogP of 3.46, 14 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-[5-(butylamino)hexa-1,5-dien-2-yl]hept-6-ene-1,5-diamine is sourced from PubChem (CID 176943836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).