N-[(4,5-dimethylcyclohexa-1,5-dien-1-yl)methyl]-N-methylethanamine

C12H21N — CID 90948653

IUPACN-[(4,5-dimethylcyclohexa-1,5-dien-1-yl)methyl]-N-methylethanamine
SMILESCCN(C)CC1=CCC(C)C(C)=C1
InChIInChI=1S/C12H21N/c1-5-13(4)9-12-7-6-10(2)11(3)8-12/h7-8,10H,5-6,9H2,1-4H3
InChIKeyYPHBRKBQHOSOGU-UHFFFAOYSA-N
MW179.31 g/mol
LogP2.85
Rot. Bonds3

About N-[(4,5-dimethylcyclohexa-1,5-dien-1-yl)methyl]-N-methylethanamine

N-[(4,5-dimethylcyclohexa-1,5-dien-1-yl)methyl]-N-methylethanamine (PubChem CID 90948653) has the molecular formula C12H21N and a molecular weight of 179.31 g/mol. Its IUPAC name is N-[(4,5-dimethylcyclohexa-1,5-dien-1-yl)methyl]-N-methylethanamine.

Molecular Properties

Compound NameN-[(4,5-dimethylcyclohexa-1,5-dien-1-yl)methyl]-N-methylethanamine
PubChem CID90948653
Molecular FormulaC12H21N
Molecular Weight179.31 g/mol
Exact Mass179.17
IUPAC NameN-[(4,5-dimethylcyclohexa-1,5-dien-1-yl)methyl]-N-methylethanamine
SMILESCCN(C)CC1=CCC(C)C(C)=C1
InChIInChI=1S/C12H21N/c1-5-13(4)9-12-7-6-10(2)11(3)8-12/h7-8,10H,5-6,9H2,1-4H3
InChIKeyYPHBRKBQHOSOGU-UHFFFAOYSA-N
XLogP2.85
TPSA3.24 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 ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of N-[(4,5-dimethylcyclohexa-1,5-dien-1-yl)methyl]-N-methylethanamine?
The IUPAC name of N-[(4,5-dimethylcyclohexa-1,5-dien-1-yl)methyl]-N-methylethanamine (CID 90948653) is N-[(4,5-dimethylcyclohexa-1,5-dien-1-yl)methyl]-N-methylethanamine.
What is the SMILES notation for N-[(4,5-dimethylcyclohexa-1,5-dien-1-yl)methyl]-N-methylethanamine?
The canonical SMILES for N-[(4,5-dimethylcyclohexa-1,5-dien-1-yl)methyl]-N-methylethanamine is CCN(C)CC1=CCC(C)C(C)=C1.
What is the InChIKey of N-[(4,5-dimethylcyclohexa-1,5-dien-1-yl)methyl]-N-methylethanamine?
The InChIKey is YPHBRKBQHOSOGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N/c1-5-13(4)9-12-7-6-10(2)11(3)8-12/h7-8,10H,5-6,9H2,1-4H3.
What are the key properties of N-[(4,5-dimethylcyclohexa-1,5-dien-1-yl)methyl]-N-methylethanamine?
N-[(4,5-dimethylcyclohexa-1,5-dien-1-yl)methyl]-N-methylethanamine has a molecular weight of 179.31 g/mol, XLogP of 2.85, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,5-dimethylcyclohexa-1,5-dien-1-yl)methyl]-N-methylethanamine is sourced from PubChem (CID 90948653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).