(3E,5Z)-N-[(Z)-2-[amino(methyl)amino]prop-1-enyl]-5-ethylhepta-1,3,5-trien-4-amine

C13H23N3 — CID 134301576

IUPAC(3E,5Z)-N-[(Z)-2-[amino(methyl)amino]prop-1-enyl]-5-ethylhepta-1,3,5-trien-4-amine
SMILESC=C/C=C(N/C=C(/C)N(C)N)\C(=C/C)CC
InChIInChI=1S/C13H23N3/c1-6-9-13(12(7-2)8-3)15-10-11(4)16(5)14/h6-7,9-10,15H,1,8,14H2,2-5H3/b11-10-,12-7-,13-9+
InChIKeyFXEKIPBZIRRDQC-YYAOGLGRSA-N
MW221.35 g/mol
LogP2.67
Rot. Bonds6

About (3E,5Z)-N-[(Z)-2-[amino(methyl)amino]prop-1-enyl]-5-ethylhepta-1,3,5-trien-4-amine

(3E,5Z)-N-[(Z)-2-[amino(methyl)amino]prop-1-enyl]-5-ethylhepta-1,3,5-trien-4-amine (PubChem CID 134301576) has the molecular formula C13H23N3 and a molecular weight of 221.35 g/mol. Its IUPAC name is (3E,5Z)-N-[(Z)-2-[amino(methyl)amino]prop-1-enyl]-5-ethylhepta-1,3,5-trien-4-amine.

Molecular Properties

Compound Name(3E,5Z)-N-[(Z)-2-[amino(methyl)amino]prop-1-enyl]-5-ethylhepta-1,3,5-trien-4-amine
PubChem CID134301576
Molecular FormulaC13H23N3
Molecular Weight221.35 g/mol
Exact Mass221.19
IUPAC Name(3E,5Z)-N-[(Z)-2-[amino(methyl)amino]prop-1-enyl]-5-ethylhepta-1,3,5-trien-4-amine
SMILESC=C/C=C(N/C=C(/C)N(C)N)\C(=C/C)CC
InChIInChI=1S/C13H23N3/c1-6-9-13(12(7-2)8-3)15-10-11(4)16(5)14/h6-7,9-10,15H,1,8,14H2,2-5H3/b11-10-,12-7-,13-9+
InChIKeyFXEKIPBZIRRDQC-YYAOGLGRSA-N
XLogP2.67
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.35
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E,5Z)-N-[(Z)-2-[amino(methyl)amino]prop-1-enyl]-5-ethylhepta-1,3,5-trien-4-amine?
The IUPAC name of (3E,5Z)-N-[(Z)-2-[amino(methyl)amino]prop-1-enyl]-5-ethylhepta-1,3,5-trien-4-amine (CID 134301576) is (3E,5Z)-N-[(Z)-2-[amino(methyl)amino]prop-1-enyl]-5-ethylhepta-1,3,5-trien-4-amine.
What is the SMILES notation for (3E,5Z)-N-[(Z)-2-[amino(methyl)amino]prop-1-enyl]-5-ethylhepta-1,3,5-trien-4-amine?
The canonical SMILES for (3E,5Z)-N-[(Z)-2-[amino(methyl)amino]prop-1-enyl]-5-ethylhepta-1,3,5-trien-4-amine is C=C/C=C(N/C=C(/C)N(C)N)\C(=C/C)CC.
What is the InChIKey of (3E,5Z)-N-[(Z)-2-[amino(methyl)amino]prop-1-enyl]-5-ethylhepta-1,3,5-trien-4-amine?
The InChIKey is FXEKIPBZIRRDQC-YYAOGLGRSA-N. The full InChI is InChI=1S/C13H23N3/c1-6-9-13(12(7-2)8-3)15-10-11(4)16(5)14/h6-7,9-10,15H,1,8,14H2,2-5H3/b11-10-,12-7-,13-9+.
What are the key properties of (3E,5Z)-N-[(Z)-2-[amino(methyl)amino]prop-1-enyl]-5-ethylhepta-1,3,5-trien-4-amine?
(3E,5Z)-N-[(Z)-2-[amino(methyl)amino]prop-1-enyl]-5-ethylhepta-1,3,5-trien-4-amine has a molecular weight of 221.35 g/mol, XLogP of 2.67, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5Z)-N-[(Z)-2-[amino(methyl)amino]prop-1-enyl]-5-ethylhepta-1,3,5-trien-4-amine is sourced from PubChem (CID 134301576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).