N-(3,6-dimethylhepta-3,4-dien-2-yl)propan-2-imine

C12H21N — CID 90994223

IUPACN-(3,6-dimethylhepta-3,4-dien-2-yl)propan-2-imine
SMILESCC(=C=CC(C)C)C(C)N=C(C)C
InChIInChI=1S/C12H21N/c1-9(2)7-8-11(5)12(6)13-10(3)4/h7,9,12H,1-6H3
InChIKeyPAVNOHFVVHTUMW-UHFFFAOYSA-N
MW179.31 g/mol
LogP3.61
Rot. Bonds3

About N-(3,6-dimethylhepta-3,4-dien-2-yl)propan-2-imine

N-(3,6-dimethylhepta-3,4-dien-2-yl)propan-2-imine (PubChem CID 90994223) has the molecular formula C12H21N and a molecular weight of 179.31 g/mol. Its IUPAC name is N-(3,6-dimethylhepta-3,4-dien-2-yl)propan-2-imine.

Molecular Properties

Compound NameN-(3,6-dimethylhepta-3,4-dien-2-yl)propan-2-imine
PubChem CID90994223
Molecular FormulaC12H21N
Molecular Weight179.31 g/mol
Exact Mass179.17
IUPAC NameN-(3,6-dimethylhepta-3,4-dien-2-yl)propan-2-imine
SMILESCC(=C=CC(C)C)C(C)N=C(C)C
InChIInChI=1S/C12H21N/c1-9(2)7-8-11(5)12(6)13-10(3)4/h7,9,12H,1-6H3
InChIKeyPAVNOHFVVHTUMW-UHFFFAOYSA-N
XLogP3.61
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.31
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-(3-methylbut-3-en-2-yl)propan-2-imine
CID 91540454
3-methyl-N-(4-methylhex-3-en-2-yl)butan-2-imine
CID 123213513
N-but-3-en-2-yl-3-methylbutan-2-imine
CID 123225179
N,5,6-trimethylhepta-3,4-dien-2-imine
CID 129119737
N-(4-methylhexa-1,5-dien-3-yl)propan-2-imine
CID 142020231
2,4-dimethylpent-2-ene;N-propan-2-ylpropan-2-imine
CID 157372202
N-(2-methylpenta-1,4-dien-3-yl)propan-2-imine
CID 163572007
N-(5-methylhexa-3,4-dienyl)propan-2-imine
CID 10261266
N-(3-methyl-2-methylidenebutyl)propan-2-imine
CID 159887572

Frequently Asked Questions

What is the IUPAC name of N-(3,6-dimethylhepta-3,4-dien-2-yl)propan-2-imine?
The IUPAC name of N-(3,6-dimethylhepta-3,4-dien-2-yl)propan-2-imine (CID 90994223) is N-(3,6-dimethylhepta-3,4-dien-2-yl)propan-2-imine.
What is the SMILES notation for N-(3,6-dimethylhepta-3,4-dien-2-yl)propan-2-imine?
The canonical SMILES for N-(3,6-dimethylhepta-3,4-dien-2-yl)propan-2-imine is CC(=C=CC(C)C)C(C)N=C(C)C.
What is the InChIKey of N-(3,6-dimethylhepta-3,4-dien-2-yl)propan-2-imine?
The InChIKey is PAVNOHFVVHTUMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N/c1-9(2)7-8-11(5)12(6)13-10(3)4/h7,9,12H,1-6H3.
What are the key properties of N-(3,6-dimethylhepta-3,4-dien-2-yl)propan-2-imine?
N-(3,6-dimethylhepta-3,4-dien-2-yl)propan-2-imine has a molecular weight of 179.31 g/mol, XLogP of 3.61, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,6-dimethylhepta-3,4-dien-2-yl)propan-2-imine is sourced from PubChem (CID 90994223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).