(3E)-3,6-dimethyl-N-propylhepta-3,5-dien-2-amine

C12H23N — CID 89022606

IUPAC(3E)-3,6-dimethyl-N-propylhepta-3,5-dien-2-amine
SMILESCCCNC(C)/C(C)=C/C=C(C)C
InChIInChI=1S/C12H23N/c1-6-9-13-12(5)11(4)8-7-10(2)3/h7-8,12-13H,6,9H2,1-5H3/b11-8+
InChIKeyBXHQICFOUAUJCL-DHZHZOJOSA-N
MW181.32 g/mol
LogP3.29
Rot. Bonds5

About (3E)-3,6-dimethyl-N-propylhepta-3,5-dien-2-amine

(3E)-3,6-dimethyl-N-propylhepta-3,5-dien-2-amine (PubChem CID 89022606) has the molecular formula C12H23N and a molecular weight of 181.32 g/mol. Its IUPAC name is (3E)-3,6-dimethyl-N-propylhepta-3,5-dien-2-amine.

Molecular Properties

Compound Name(3E)-3,6-dimethyl-N-propylhepta-3,5-dien-2-amine
PubChem CID89022606
Molecular FormulaC12H23N
Molecular Weight181.32 g/mol
Exact Mass181.18
IUPAC Name(3E)-3,6-dimethyl-N-propylhepta-3,5-dien-2-amine
SMILESCCCNC(C)/C(C)=C/C=C(C)C
InChIInChI=1S/C12H23N/c1-6-9-13-12(5)11(4)8-7-10(2)3/h7-8,12-13H,6,9H2,1-5H3/b11-8+
InChIKeyBXHQICFOUAUJCL-DHZHZOJOSA-N
XLogP3.29
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.32
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E)-3,6-dimethyl-N-propylhepta-3,5-dien-2-amine?
The IUPAC name of (3E)-3,6-dimethyl-N-propylhepta-3,5-dien-2-amine (CID 89022606) is (3E)-3,6-dimethyl-N-propylhepta-3,5-dien-2-amine.
What is the SMILES notation for (3E)-3,6-dimethyl-N-propylhepta-3,5-dien-2-amine?
The canonical SMILES for (3E)-3,6-dimethyl-N-propylhepta-3,5-dien-2-amine is CCCNC(C)/C(C)=C/C=C(C)C.
What is the InChIKey of (3E)-3,6-dimethyl-N-propylhepta-3,5-dien-2-amine?
The InChIKey is BXHQICFOUAUJCL-DHZHZOJOSA-N. The full InChI is InChI=1S/C12H23N/c1-6-9-13-12(5)11(4)8-7-10(2)3/h7-8,12-13H,6,9H2,1-5H3/b11-8+.
What are the key properties of (3E)-3,6-dimethyl-N-propylhepta-3,5-dien-2-amine?
(3E)-3,6-dimethyl-N-propylhepta-3,5-dien-2-amine has a molecular weight of 181.32 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3,6-dimethyl-N-propylhepta-3,5-dien-2-amine is sourced from PubChem (CID 89022606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).