3-N-hept-4-enyl-3-N-hexyl-3-methylbutane-1,3-diamine

C18H38N2 — CID 123627090

IUPAC3-N-hept-4-enyl-3-N-hexyl-3-methylbutane-1,3-diamine
SMILESCCC=CCCCN(CCCCCC)C(C)(C)CCN
InChIInChI=1S/C18H38N2/c1-5-7-9-11-13-17-20(16-12-10-8-6-2)18(3,4)14-15-19/h7,9H,5-6,8,10-17,19H2,1-4H3
InChIKeyLUJPVUVMUOWQSU-UHFFFAOYSA-N
MW282.52 g/mol
LogP4.74
Rot. Bonds13

About 3-N-hept-4-enyl-3-N-hexyl-3-methylbutane-1,3-diamine

3-N-hept-4-enyl-3-N-hexyl-3-methylbutane-1,3-diamine (PubChem CID 123627090) has the molecular formula C18H38N2 and a molecular weight of 282.52 g/mol. Its IUPAC name is 3-N-hept-4-enyl-3-N-hexyl-3-methylbutane-1,3-diamine.

Molecular Properties

Compound Name3-N-hept-4-enyl-3-N-hexyl-3-methylbutane-1,3-diamine
PubChem CID123627090
Molecular FormulaC18H38N2
Molecular Weight282.52 g/mol
Exact Mass282.30
IUPAC Name3-N-hept-4-enyl-3-N-hexyl-3-methylbutane-1,3-diamine
SMILESCCC=CCCCN(CCCCCC)C(C)(C)CCN
InChIInChI=1S/C18H38N2/c1-5-7-9-11-13-17-20(16-12-10-8-6-2)18(3,4)14-15-19/h7,9H,5-6,8,10-17,19H2,1-4H3
InChIKeyLUJPVUVMUOWQSU-UHFFFAOYSA-N
XLogP4.74
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.52
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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'-[3-[(7Z,10Z)-1-azacyclopentadeca-7,10-dien-1-yl]propyl]propane-1,3-diamine
CID 10980190
N'-[3-[(6E,10Z)-1-azacyclopentadeca-6,10-dien-1-yl]propyl]propane-1,3-diamine
CID 154497030
(Z)-N-(3-aminopropyl)-N(or N')-9-octadecenylpropane-1,3-diamine
CID 87629710
N'-[3-(1-azacyclopentadeca-7,10-dien-1-yl)propyl]propane-1,3-diamine
CID 85354082
N'-(3-aminopropyl)-N'-octadec-9-enylpropane-1,3-diamine
CID 111264
N'-tert-butyloctadec-9-ene-1,18-diamine
CID 123603296
N,N-dimethyl-N'-gondoyl-1,3-propylenediamine
CID 129696306
(Z)-N-(3-Aminopropyl)-N-9-octadecenylpropane-1,3-diamine
CID 6437633
(E)-2-methyl-N-propyltetradec-11-en-2-amine
CID 19893541
(E)-N-ethyl-2-methylhexadec-9-en-2-amine
CID 19893553
(E)-N-ethyl-2-methyltetradec-7-en-2-amine
CID 19893741
(E)-2-methyl-N-propyldodec-7-en-2-amine
CID 19893793

Frequently Asked Questions

What is the IUPAC name of 3-N-hept-4-enyl-3-N-hexyl-3-methylbutane-1,3-diamine?
The IUPAC name of 3-N-hept-4-enyl-3-N-hexyl-3-methylbutane-1,3-diamine (CID 123627090) is 3-N-hept-4-enyl-3-N-hexyl-3-methylbutane-1,3-diamine.
What is the SMILES notation for 3-N-hept-4-enyl-3-N-hexyl-3-methylbutane-1,3-diamine?
The canonical SMILES for 3-N-hept-4-enyl-3-N-hexyl-3-methylbutane-1,3-diamine is CCC=CCCCN(CCCCCC)C(C)(C)CCN.
What is the InChIKey of 3-N-hept-4-enyl-3-N-hexyl-3-methylbutane-1,3-diamine?
The InChIKey is LUJPVUVMUOWQSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H38N2/c1-5-7-9-11-13-17-20(16-12-10-8-6-2)18(3,4)14-15-19/h7,9H,5-6,8,10-17,19H2,1-4H3.
What are the key properties of 3-N-hept-4-enyl-3-N-hexyl-3-methylbutane-1,3-diamine?
3-N-hept-4-enyl-3-N-hexyl-3-methylbutane-1,3-diamine has a molecular weight of 282.52 g/mol, XLogP of 4.74, 13 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-hept-4-enyl-3-N-hexyl-3-methylbutane-1,3-diamine is sourced from PubChem (CID 123627090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).