(3E)-N,3-dimethyl-N-propan-2-ylhepta-1,3,6-trien-2-amine

C12H21N — CID 129166837

IUPAC(3E)-N,3-dimethyl-N-propan-2-ylhepta-1,3,6-trien-2-amine
SMILESC=CC/C=C(\C)C(=C)N(C)C(C)C
InChIInChI=1S/C12H21N/c1-7-8-9-11(4)12(5)13(6)10(2)3/h7,9-10H,1,5,8H2,2-4,6H3/b11-9+
InChIKeyYTJOOVQZQPVOMU-PKNBQFBNSA-N
MW179.31 g/mol
LogP3.36
Rot. Bonds5

About (3E)-N,3-dimethyl-N-propan-2-ylhepta-1,3,6-trien-2-amine

(3E)-N,3-dimethyl-N-propan-2-ylhepta-1,3,6-trien-2-amine (PubChem CID 129166837) has the molecular formula C12H21N and a molecular weight of 179.31 g/mol. Its IUPAC name is (3E)-N,3-dimethyl-N-propan-2-ylhepta-1,3,6-trien-2-amine.

Molecular Properties

Compound Name(3E)-N,3-dimethyl-N-propan-2-ylhepta-1,3,6-trien-2-amine
PubChem CID129166837
Molecular FormulaC12H21N
Molecular Weight179.31 g/mol
Exact Mass179.17
IUPAC Name(3E)-N,3-dimethyl-N-propan-2-ylhepta-1,3,6-trien-2-amine
SMILESC=CC/C=C(\C)C(=C)N(C)C(C)C
InChIInChI=1S/C12H21N/c1-7-8-9-11(4)12(5)13(6)10(2)3/h7,9-10H,1,5,8H2,2-4,6H3/b11-9+
InChIKeyYTJOOVQZQPVOMU-PKNBQFBNSA-N
XLogP3.36
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.31
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E)-N,3-dimethyl-N-propan-2-ylhepta-1,3,6-trien-2-amine?
The IUPAC name of (3E)-N,3-dimethyl-N-propan-2-ylhepta-1,3,6-trien-2-amine (CID 129166837) is (3E)-N,3-dimethyl-N-propan-2-ylhepta-1,3,6-trien-2-amine.
What is the SMILES notation for (3E)-N,3-dimethyl-N-propan-2-ylhepta-1,3,6-trien-2-amine?
The canonical SMILES for (3E)-N,3-dimethyl-N-propan-2-ylhepta-1,3,6-trien-2-amine is C=CC/C=C(\C)C(=C)N(C)C(C)C.
What is the InChIKey of (3E)-N,3-dimethyl-N-propan-2-ylhepta-1,3,6-trien-2-amine?
The InChIKey is YTJOOVQZQPVOMU-PKNBQFBNSA-N. The full InChI is InChI=1S/C12H21N/c1-7-8-9-11(4)12(5)13(6)10(2)3/h7,9-10H,1,5,8H2,2-4,6H3/b11-9+.
What are the key properties of (3E)-N,3-dimethyl-N-propan-2-ylhepta-1,3,6-trien-2-amine?
(3E)-N,3-dimethyl-N-propan-2-ylhepta-1,3,6-trien-2-amine has a molecular weight of 179.31 g/mol, XLogP of 3.36, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-N,3-dimethyl-N-propan-2-ylhepta-1,3,6-trien-2-amine is sourced from PubChem (CID 129166837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).