(3E)-N,3,6-trimethylnona-1,3-dien-2-amine

C12H23N — CID 139564567

IUPAC(3E)-N,3,6-trimethylnona-1,3-dien-2-amine
SMILESC=C(NC)/C(C)=C/CC(C)CCC
InChIInChI=1S/C12H23N/c1-6-7-10(2)8-9-11(3)12(4)13-5/h9-10,13H,4,6-8H2,1-3,5H3/b11-9+
InChIKeyYLUQNCCCZWALHD-PKNBQFBNSA-N
MW181.32 g/mol
LogP3.49
Rot. Bonds6

About (3E)-N,3,6-trimethylnona-1,3-dien-2-amine

(3E)-N,3,6-trimethylnona-1,3-dien-2-amine (PubChem CID 139564567) has the molecular formula C12H23N and a molecular weight of 181.32 g/mol. Its IUPAC name is (3E)-N,3,6-trimethylnona-1,3-dien-2-amine.

Molecular Properties

Compound Name(3E)-N,3,6-trimethylnona-1,3-dien-2-amine
PubChem CID139564567
Molecular FormulaC12H23N
Molecular Weight181.32 g/mol
Exact Mass181.18
IUPAC Name(3E)-N,3,6-trimethylnona-1,3-dien-2-amine
SMILESC=C(NC)/C(C)=C/CC(C)CCC
InChIInChI=1S/C12H23N/c1-6-7-10(2)8-9-11(3)12(4)13-5/h9-10,13H,4,6-8H2,1-3,5H3/b11-9+
InChIKeyYLUQNCCCZWALHD-PKNBQFBNSA-N
XLogP3.49
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.32
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

ethane;3-methylhexane;N-methylprop-1-en-2-amine
CID 143357594
3-methylhexane;2-methylprop-1-ene
CID 165405684
(E,2R)-2-hydroperoxy-4,7-dimethyldec-4-ene
CID 142862016
2,5-dimethylheptadec-2-enoic acid
CID 54050790
3,6-dimethyldeca-1,3-diene
CID 91478498
5-methyl-2-(4-methylpentyl)oct-2-enal
CID 57062891
(E)-5-methyl-2-(3-methylbutyl)oct-2-enal
CID 18603335
N,4,6-trimethylnon-3-en-1-amine
CID 79599077
4-methylheptane
CID 11512
4-methylheptane
CID 91413347
but-1-ene;(4E)-5,6-dimethylhepta-4,6-dien-2-ol
CID 142868240
ethane;2-methylpropane;(3E,5E)-N,3,6,7-tetramethylocta-1,3,5,7-tetraen-2-amine
CID 143363500

Frequently Asked Questions

What is the IUPAC name of (3E)-N,3,6-trimethylnona-1,3-dien-2-amine?
The IUPAC name of (3E)-N,3,6-trimethylnona-1,3-dien-2-amine (CID 139564567) is (3E)-N,3,6-trimethylnona-1,3-dien-2-amine.
What is the SMILES notation for (3E)-N,3,6-trimethylnona-1,3-dien-2-amine?
The canonical SMILES for (3E)-N,3,6-trimethylnona-1,3-dien-2-amine is C=C(NC)/C(C)=C/CC(C)CCC.
What is the InChIKey of (3E)-N,3,6-trimethylnona-1,3-dien-2-amine?
The InChIKey is YLUQNCCCZWALHD-PKNBQFBNSA-N. The full InChI is InChI=1S/C12H23N/c1-6-7-10(2)8-9-11(3)12(4)13-5/h9-10,13H,4,6-8H2,1-3,5H3/b11-9+.
What are the key properties of (3E)-N,3,6-trimethylnona-1,3-dien-2-amine?
(3E)-N,3,6-trimethylnona-1,3-dien-2-amine has a molecular weight of 181.32 g/mol, XLogP of 3.49, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-N,3,6-trimethylnona-1,3-dien-2-amine is sourced from PubChem (CID 139564567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).