(3S,4S)-3,4-dimethylcyclohexa-1,5-dien-1-amine

C8H13N — CID 164736851

IUPAC(3S,4S)-3,4-dimethylcyclohexa-1,5-dien-1-amine
SMILESC[C@@H]1C=C(N)C=C[C@@H]1C
InChIInChI=1S/C8H13N/c1-6-3-4-8(9)5-7(6)2/h3-7H,9H2,1-2H3/t6-,7+/m0/s1
InChIKeyYJMHWSGZMMMCPL-NKWVEPMBSA-N
MW123.20 g/mol
LogP1.67
Rot. Bonds

About (3S,4S)-3,4-dimethylcyclohexa-1,5-dien-1-amine

(3S,4S)-3,4-dimethylcyclohexa-1,5-dien-1-amine (PubChem CID 164736851) has the molecular formula C8H13N and a molecular weight of 123.20 g/mol. Its IUPAC name is (3S,4S)-3,4-dimethylcyclohexa-1,5-dien-1-amine.

Molecular Properties

Compound Name(3S,4S)-3,4-dimethylcyclohexa-1,5-dien-1-amine
PubChem CID164736851
Molecular FormulaC8H13N
Molecular Weight123.20 g/mol
Exact Mass123.10
IUPAC Name(3S,4S)-3,4-dimethylcyclohexa-1,5-dien-1-amine
SMILESC[C@@H]1C=C(N)C=C[C@@H]1C
InChIInChI=1S/C8H13N/c1-6-3-4-8(9)5-7(6)2/h3-7H,9H2,1-2H3/t6-,7+/m0/s1
InChIKeyYJMHWSGZMMMCPL-NKWVEPMBSA-N
XLogP1.67
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500123.20
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

4-cyclohexyl-3-methylcyclohexa-1,5-dien-1-amine
CID 146492465
ethane;2-fluoro-5,6-dimethylcyclohexa-1,3-diene
CID 144993516
3-ethylcyclopenta-1,4-dien-1-amine
CID 148963944
3,4-dimethylcyclohexa-1,5-diene-1-sulfonic acid;methane
CID 158241854
1-(3,4-dimethylcyclohexa-1,5-dien-1-yl)ethanone
CID 89336336
4-ethenyl-5-methylcyclohepta-1,6-dien-1-amine
CID 163663625
4-amino-6-methylcyclohexa-2,4-dien-1-one
CID 150471908
3,4-dimethylcyclohexa-1,5-diene-1-sulfinic acid
CID 147676274
4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]-3-methylcyclohexa-1,5-dien-1-amine
CID 126565596
1-methyl-3a,7a-dihydroindazol-5-amine
CID 112711870
2-[(3S,4S)-3,4-dimethylcyclohexa-1,5-dien-1-yl]oxy-N-methylethanamine
CID 167000951
4-ethenyl-6-methylcyclohexa-2,4-dien-1-amine
CID 142879506

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3,4-dimethylcyclohexa-1,5-dien-1-amine?
The IUPAC name of (3S,4S)-3,4-dimethylcyclohexa-1,5-dien-1-amine (CID 164736851) is (3S,4S)-3,4-dimethylcyclohexa-1,5-dien-1-amine.
What is the SMILES notation for (3S,4S)-3,4-dimethylcyclohexa-1,5-dien-1-amine?
The canonical SMILES for (3S,4S)-3,4-dimethylcyclohexa-1,5-dien-1-amine is C[C@@H]1C=C(N)C=C[C@@H]1C.
What is the InChIKey of (3S,4S)-3,4-dimethylcyclohexa-1,5-dien-1-amine?
The InChIKey is YJMHWSGZMMMCPL-NKWVEPMBSA-N. The full InChI is InChI=1S/C8H13N/c1-6-3-4-8(9)5-7(6)2/h3-7H,9H2,1-2H3/t6-,7+/m0/s1.
What are the key properties of (3S,4S)-3,4-dimethylcyclohexa-1,5-dien-1-amine?
(3S,4S)-3,4-dimethylcyclohexa-1,5-dien-1-amine has a molecular weight of 123.20 g/mol, XLogP of 1.67, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3,4-dimethylcyclohexa-1,5-dien-1-amine is sourced from PubChem (CID 164736851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).