(3Z)-N-methyl-N-(3-methylbutyl)hexa-1,3,5-trien-2-amine

C12H21N — CID 145106211

IUPAC(3Z)-N-methyl-N-(3-methylbutyl)hexa-1,3,5-trien-2-amine
SMILESC=C/C=C\C(=C)N(C)CCC(C)C
InChIInChI=1S/C12H21N/c1-6-7-8-12(4)13(5)10-9-11(2)3/h6-8,11H,1,4,9-10H2,2-3,5H3/b8-7-
InChIKeyPBHNFXXWARHPDJ-FPLPWBNLSA-N
MW179.31 g/mol
LogP3.22
Rot. Bonds6

About (3Z)-N-methyl-N-(3-methylbutyl)hexa-1,3,5-trien-2-amine

(3Z)-N-methyl-N-(3-methylbutyl)hexa-1,3,5-trien-2-amine (PubChem CID 145106211) has the molecular formula C12H21N and a molecular weight of 179.31 g/mol. Its IUPAC name is (3Z)-N-methyl-N-(3-methylbutyl)hexa-1,3,5-trien-2-amine.

Molecular Properties

Compound Name(3Z)-N-methyl-N-(3-methylbutyl)hexa-1,3,5-trien-2-amine
PubChem CID145106211
Molecular FormulaC12H21N
Molecular Weight179.31 g/mol
Exact Mass179.17
IUPAC Name(3Z)-N-methyl-N-(3-methylbutyl)hexa-1,3,5-trien-2-amine
SMILESC=C/C=C\C(=C)N(C)CCC(C)C
InChIInChI=1S/C12H21N/c1-6-7-8-12(4)13(5)10-9-11(2)3/h6-8,11H,1,4,9-10H2,2-3,5H3/b8-7-
InChIKeyPBHNFXXWARHPDJ-FPLPWBNLSA-N
XLogP3.22
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.31
LogP ≤ 53.22
H-Bond Donors ≤ 50
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 (3Z)-N-methyl-N-(3-methylbutyl)hexa-1,3,5-trien-2-amine?
The IUPAC name of (3Z)-N-methyl-N-(3-methylbutyl)hexa-1,3,5-trien-2-amine (CID 145106211) is (3Z)-N-methyl-N-(3-methylbutyl)hexa-1,3,5-trien-2-amine.
What is the SMILES notation for (3Z)-N-methyl-N-(3-methylbutyl)hexa-1,3,5-trien-2-amine?
The canonical SMILES for (3Z)-N-methyl-N-(3-methylbutyl)hexa-1,3,5-trien-2-amine is C=C/C=C\C(=C)N(C)CCC(C)C.
What is the InChIKey of (3Z)-N-methyl-N-(3-methylbutyl)hexa-1,3,5-trien-2-amine?
The InChIKey is PBHNFXXWARHPDJ-FPLPWBNLSA-N. The full InChI is InChI=1S/C12H21N/c1-6-7-8-12(4)13(5)10-9-11(2)3/h6-8,11H,1,4,9-10H2,2-3,5H3/b8-7-.
What are the key properties of (3Z)-N-methyl-N-(3-methylbutyl)hexa-1,3,5-trien-2-amine?
(3Z)-N-methyl-N-(3-methylbutyl)hexa-1,3,5-trien-2-amine has a molecular weight of 179.31 g/mol, XLogP of 3.22, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-N-methyl-N-(3-methylbutyl)hexa-1,3,5-trien-2-amine is sourced from PubChem (CID 145106211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).