(3E)-2-[dimethylamino-(3-fluoro-2-methylidenebutyl)amino]-3-prop-1-en-2-ylhepta-1,3-dien-4-amine

C17H30FN3 — CID 166651287

IUPAC(3E)-2-[dimethylamino-(3-fluoro-2-methylidenebutyl)amino]-3-prop-1-en-2-ylhepta-1,3-dien-4-amine
SMILESC=C(C)/C(C(=C)N(CC(=C)C(C)F)N(C)C)=C(\N)CCC
InChIInChI=1S/C17H30FN3/c1-9-10-16(19)17(12(2)3)15(6)21(20(7)8)11-13(4)14(5)18/h14H,2,4,6,9-11,19H2,1,3,5,7-8H3/b17-16+
InChIKeyMJZULQUYSDTREX-WUKNDPDISA-N
MW295.45 g/mol
LogP3.78
Rot. Bonds9

About (3E)-2-[dimethylamino-(3-fluoro-2-methylidenebutyl)amino]-3-prop-1-en-2-ylhepta-1,3-dien-4-amine

(3E)-2-[dimethylamino-(3-fluoro-2-methylidenebutyl)amino]-3-prop-1-en-2-ylhepta-1,3-dien-4-amine (PubChem CID 166651287) has the molecular formula C17H30FN3 and a molecular weight of 295.45 g/mol. Its IUPAC name is (3E)-2-[dimethylamino-(3-fluoro-2-methylidenebutyl)amino]-3-prop-1-en-2-ylhepta-1,3-dien-4-amine.

Molecular Properties

Compound Name(3E)-2-[dimethylamino-(3-fluoro-2-methylidenebutyl)amino]-3-prop-1-en-2-ylhepta-1,3-dien-4-amine
PubChem CID166651287
Molecular FormulaC17H30FN3
Molecular Weight295.45 g/mol
Exact Mass295.24
IUPAC Name(3E)-2-[dimethylamino-(3-fluoro-2-methylidenebutyl)amino]-3-prop-1-en-2-ylhepta-1,3-dien-4-amine
SMILESC=C(C)/C(C(=C)N(CC(=C)C(C)F)N(C)C)=C(\N)CCC
InChIInChI=1S/C17H30FN3/c1-9-10-16(19)17(12(2)3)15(6)21(20(7)8)11-13(4)14(5)18/h14H,2,4,6,9-11,19H2,1,3,5,7-8H3/b17-16+
InChIKeyMJZULQUYSDTREX-WUKNDPDISA-N
XLogP3.78
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.45
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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)-2-[dimethylamino-(3-fluoro-2-methylidenebutyl)amino]-3-prop-1-en-2-ylhepta-1,3-dien-4-amine?
The IUPAC name of (3E)-2-[dimethylamino-(3-fluoro-2-methylidenebutyl)amino]-3-prop-1-en-2-ylhepta-1,3-dien-4-amine (CID 166651287) is (3E)-2-[dimethylamino-(3-fluoro-2-methylidenebutyl)amino]-3-prop-1-en-2-ylhepta-1,3-dien-4-amine.
What is the SMILES notation for (3E)-2-[dimethylamino-(3-fluoro-2-methylidenebutyl)amino]-3-prop-1-en-2-ylhepta-1,3-dien-4-amine?
The canonical SMILES for (3E)-2-[dimethylamino-(3-fluoro-2-methylidenebutyl)amino]-3-prop-1-en-2-ylhepta-1,3-dien-4-amine is C=C(C)/C(C(=C)N(CC(=C)C(C)F)N(C)C)=C(\N)CCC.
What is the InChIKey of (3E)-2-[dimethylamino-(3-fluoro-2-methylidenebutyl)amino]-3-prop-1-en-2-ylhepta-1,3-dien-4-amine?
The InChIKey is MJZULQUYSDTREX-WUKNDPDISA-N. The full InChI is InChI=1S/C17H30FN3/c1-9-10-16(19)17(12(2)3)15(6)21(20(7)8)11-13(4)14(5)18/h14H,2,4,6,9-11,19H2,1,3,5,7-8H3/b17-16+.
What are the key properties of (3E)-2-[dimethylamino-(3-fluoro-2-methylidenebutyl)amino]-3-prop-1-en-2-ylhepta-1,3-dien-4-amine?
(3E)-2-[dimethylamino-(3-fluoro-2-methylidenebutyl)amino]-3-prop-1-en-2-ylhepta-1,3-dien-4-amine has a molecular weight of 295.45 g/mol, XLogP of 3.78, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-2-[dimethylamino-(3-fluoro-2-methylidenebutyl)amino]-3-prop-1-en-2-ylhepta-1,3-dien-4-amine is sourced from PubChem (CID 166651287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).