N-ethenyl-3,4,4-trimethylhepta-1,6-dien-2-amine

C12H21N — CID 167078511

IUPACN-ethenyl-3,4,4-trimethylhepta-1,6-dien-2-amine
SMILESC=CCC(C)(C)C(C)C(=C)NC=C
InChIInChI=1S/C12H21N/c1-7-9-12(5,6)10(3)11(4)13-8-2/h7-8,10,13H,1-2,4,9H2,3,5-6H3
InChIKeyCJACXGQQGCGPSP-UHFFFAOYSA-N
MW179.31 g/mol
LogP3.47
Rot. Bonds6

About N-ethenyl-3,4,4-trimethylhepta-1,6-dien-2-amine

N-ethenyl-3,4,4-trimethylhepta-1,6-dien-2-amine (PubChem CID 167078511) has the molecular formula C12H21N and a molecular weight of 179.31 g/mol. Its IUPAC name is N-ethenyl-3,4,4-trimethylhepta-1,6-dien-2-amine.

Molecular Properties

Compound NameN-ethenyl-3,4,4-trimethylhepta-1,6-dien-2-amine
PubChem CID167078511
Molecular FormulaC12H21N
Molecular Weight179.31 g/mol
Exact Mass179.17
IUPAC NameN-ethenyl-3,4,4-trimethylhepta-1,6-dien-2-amine
SMILESC=CCC(C)(C)C(C)C(=C)NC=C
InChIInChI=1S/C12H21N/c1-7-9-12(5,6)10(3)11(4)13-8-2/h7-8,10,13H,1-2,4,9H2,3,5-6H3
InChIKeyCJACXGQQGCGPSP-UHFFFAOYSA-N
XLogP3.47
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.31
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3,3-dimethylhex-5-en-2-amine
CID 130019272
4,4-dimethylhept-6-en-3-ol
CID 74440422
2,3,3-trimethyl-4-(2-methylpent-4-en-2-yl)pentane-1,5-diol
CID 88870818
4,4,7-trimethyl-6-methylideneoct-1-ene
CID 59085404
2,4,4-trimethylhepta-1,6-diene
CID 15205594
N,3,3-trimethylhexa-1,5-dien-2-amine
CID 129082840
2-N,3-N,3-N'-trimethylhex-5-ene-2,3,3-triamine
CID 174686343
(4R,7S)-4,7-dimethyldeca-1,9-diene-4,7-diol
CID 92533073
2,5-dihydroxy-5-methyloct-7-en-3-one
CID 87378107
N-ethenyl-4,4-dimethylhex-1-en-2-amine
CID 134441827
4,4-dimethylpent-1-ene;3,3,4-trimethylhexane
CID 153402313
3-amino-2-methylhex-5-en-3-ol
CID 87728442

Frequently Asked Questions

What is the IUPAC name of N-ethenyl-3,4,4-trimethylhepta-1,6-dien-2-amine?
The IUPAC name of N-ethenyl-3,4,4-trimethylhepta-1,6-dien-2-amine (CID 167078511) is N-ethenyl-3,4,4-trimethylhepta-1,6-dien-2-amine.
What is the SMILES notation for N-ethenyl-3,4,4-trimethylhepta-1,6-dien-2-amine?
The canonical SMILES for N-ethenyl-3,4,4-trimethylhepta-1,6-dien-2-amine is C=CCC(C)(C)C(C)C(=C)NC=C.
What is the InChIKey of N-ethenyl-3,4,4-trimethylhepta-1,6-dien-2-amine?
The InChIKey is CJACXGQQGCGPSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N/c1-7-9-12(5,6)10(3)11(4)13-8-2/h7-8,10,13H,1-2,4,9H2,3,5-6H3.
What are the key properties of N-ethenyl-3,4,4-trimethylhepta-1,6-dien-2-amine?
N-ethenyl-3,4,4-trimethylhepta-1,6-dien-2-amine has a molecular weight of 179.31 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethenyl-3,4,4-trimethylhepta-1,6-dien-2-amine is sourced from PubChem (CID 167078511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).