1-N'-[(hex-3-enylamino)methyl]ethane-1,1-diamine

C9H21N3 — CID 123541630

IUPAC1-N'-[(hex-3-enylamino)methyl]ethane-1,1-diamine
SMILESCCC=CCCNCNC(C)N
InChIInChI=1S/C9H21N3/c1-3-4-5-6-7-11-8-12-9(2)10/h4-5,9,11-12H,3,6-8,10H2,1-2H3
InChIKeyLFKWNEKCUNMAJP-UHFFFAOYSA-N
MW171.29 g/mol
LogP0.78
Rot. Bonds7

About 1-N'-[(hex-3-enylamino)methyl]ethane-1,1-diamine

1-N'-[(hex-3-enylamino)methyl]ethane-1,1-diamine (PubChem CID 123541630) has the molecular formula C9H21N3 and a molecular weight of 171.29 g/mol. Its IUPAC name is 1-N'-[(hex-3-enylamino)methyl]ethane-1,1-diamine.

Molecular Properties

Compound Name1-N'-[(hex-3-enylamino)methyl]ethane-1,1-diamine
PubChem CID123541630
Molecular FormulaC9H21N3
Molecular Weight171.29 g/mol
Exact Mass171.17
IUPAC Name1-N'-[(hex-3-enylamino)methyl]ethane-1,1-diamine
SMILESCCC=CCCNCNC(C)N
InChIInChI=1S/C9H21N3/c1-3-4-5-6-7-11-8-12-9(2)10/h4-5,9,11-12H,3,6-8,10H2,1-2H3
InChIKeyLFKWNEKCUNMAJP-UHFFFAOYSA-N
XLogP0.78
TPSA50.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.29
LogP ≤ 50.78
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1,1-Dimethylamino-2-pentene
CID 54400744
1,1-Diethylamino-3,8-nonadiene
CID 129810738
1,1-Dimethylamino-3,8-nonadiene
CID 129810741
(E)-N-propylpent-3-en-1-amine
CID 13800669
(E)-N-[(E)-hex-3-enyl]hex-3-en-1-amine
CID 18512636
N-hex-3-enylhex-3-en-1-amine
CID 53756630
N,N-dimethyl-1,2,3,6-tetrahydropyridin-2-amine
CID 56614411
(Z)-N'-methylhex-3-ene-1,6-diamine
CID 58788122
(Z)-N-methylhept-3-en-1-amine
CID 58879748
1-methyl-3-[(3E,5Z)-octa-3,5,7-trienyl]thiourea
CID 59960034
2-Pent-2-enylimidazolidine
CID 70166734
N'-methylhex-3-ene-1,6-diamine
CID 72424479

Frequently Asked Questions

What is the IUPAC name of 1-N'-[(hex-3-enylamino)methyl]ethane-1,1-diamine?
The IUPAC name of 1-N'-[(hex-3-enylamino)methyl]ethane-1,1-diamine (CID 123541630) is 1-N'-[(hex-3-enylamino)methyl]ethane-1,1-diamine.
What is the SMILES notation for 1-N'-[(hex-3-enylamino)methyl]ethane-1,1-diamine?
The canonical SMILES for 1-N'-[(hex-3-enylamino)methyl]ethane-1,1-diamine is CCC=CCCNCNC(C)N.
What is the InChIKey of 1-N'-[(hex-3-enylamino)methyl]ethane-1,1-diamine?
The InChIKey is LFKWNEKCUNMAJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21N3/c1-3-4-5-6-7-11-8-12-9(2)10/h4-5,9,11-12H,3,6-8,10H2,1-2H3.
What are the key properties of 1-N'-[(hex-3-enylamino)methyl]ethane-1,1-diamine?
1-N'-[(hex-3-enylamino)methyl]ethane-1,1-diamine has a molecular weight of 171.29 g/mol, XLogP of 0.78, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N'-[(hex-3-enylamino)methyl]ethane-1,1-diamine is sourced from PubChem (CID 123541630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).