(1E,3Z)-1-(2,4-dimethylcyclobutyl)-N-methylpenta-1,3-dien-2-amine

C12H21N — CID 89322651

IUPAC(1E,3Z)-1-(2,4-dimethylcyclobutyl)-N-methylpenta-1,3-dien-2-amine
SMILESC/C=C\C(=C/C1C(C)CC1C)NC
InChIInChI=1S/C12H21N/c1-5-6-11(13-4)8-12-9(2)7-10(12)3/h5-6,8-10,12-13H,7H2,1-4H3/b6-5-,11-8+
InChIKeyXEHUTOPWZCIYEM-ZLQDEDOTSA-N
MW179.31 g/mol
LogP2.96
Rot. Bonds3

About (1E,3Z)-1-(2,4-dimethylcyclobutyl)-N-methylpenta-1,3-dien-2-amine

(1E,3Z)-1-(2,4-dimethylcyclobutyl)-N-methylpenta-1,3-dien-2-amine (PubChem CID 89322651) has the molecular formula C12H21N and a molecular weight of 179.31 g/mol. Its IUPAC name is (1E,3Z)-1-(2,4-dimethylcyclobutyl)-N-methylpenta-1,3-dien-2-amine.

Molecular Properties

Compound Name(1E,3Z)-1-(2,4-dimethylcyclobutyl)-N-methylpenta-1,3-dien-2-amine
PubChem CID89322651
Molecular FormulaC12H21N
Molecular Weight179.31 g/mol
Exact Mass179.17
IUPAC Name(1E,3Z)-1-(2,4-dimethylcyclobutyl)-N-methylpenta-1,3-dien-2-amine
SMILESC/C=C\C(=C/C1C(C)CC1C)NC
InChIInChI=1S/C12H21N/c1-5-6-11(13-4)8-12-9(2)7-10(12)3/h5-6,8-10,12-13H,7H2,1-4H3/b6-5-,11-8+
InChIKeyXEHUTOPWZCIYEM-ZLQDEDOTSA-N
XLogP2.96
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.31
LogP ≤ 52.96
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 (1E,3Z)-1-(2,4-dimethylcyclobutyl)-N-methylpenta-1,3-dien-2-amine?
The IUPAC name of (1E,3Z)-1-(2,4-dimethylcyclobutyl)-N-methylpenta-1,3-dien-2-amine (CID 89322651) is (1E,3Z)-1-(2,4-dimethylcyclobutyl)-N-methylpenta-1,3-dien-2-amine.
What is the SMILES notation for (1E,3Z)-1-(2,4-dimethylcyclobutyl)-N-methylpenta-1,3-dien-2-amine?
The canonical SMILES for (1E,3Z)-1-(2,4-dimethylcyclobutyl)-N-methylpenta-1,3-dien-2-amine is C/C=C\C(=C/C1C(C)CC1C)NC.
What is the InChIKey of (1E,3Z)-1-(2,4-dimethylcyclobutyl)-N-methylpenta-1,3-dien-2-amine?
The InChIKey is XEHUTOPWZCIYEM-ZLQDEDOTSA-N. The full InChI is InChI=1S/C12H21N/c1-5-6-11(13-4)8-12-9(2)7-10(12)3/h5-6,8-10,12-13H,7H2,1-4H3/b6-5-,11-8+.
What are the key properties of (1E,3Z)-1-(2,4-dimethylcyclobutyl)-N-methylpenta-1,3-dien-2-amine?
(1E,3Z)-1-(2,4-dimethylcyclobutyl)-N-methylpenta-1,3-dien-2-amine has a molecular weight of 179.31 g/mol, XLogP of 2.96, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3Z)-1-(2,4-dimethylcyclobutyl)-N-methylpenta-1,3-dien-2-amine is sourced from PubChem (CID 89322651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).