N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-2-propan-2-ylaniline

C18H27N — CID 103275978

IUPACN-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-2-propan-2-ylaniline
SMILESCC1=CC(C)CC(CNc2ccccc2C(C)C)C1
InChIInChI=1S/C18H27N/c1-13(2)17-7-5-6-8-18(17)19-12-16-10-14(3)9-15(4)11-16/h5-9,13-14,16,19H,10-12H2,1-4H3
InChIKeyDJOVMWIHRZEFCO-UHFFFAOYSA-N
MW257.42 g/mol
LogP5.21
Rot. Bonds4

About N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-2-propan-2-ylaniline

N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-2-propan-2-ylaniline (PubChem CID 103275978) has the molecular formula C18H27N and a molecular weight of 257.42 g/mol. Its IUPAC name is N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-2-propan-2-ylaniline.

Molecular Properties

Compound NameN-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-2-propan-2-ylaniline
PubChem CID103275978
Molecular FormulaC18H27N
Molecular Weight257.42 g/mol
Exact Mass257.21
IUPAC NameN-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-2-propan-2-ylaniline
SMILESCC1=CC(C)CC(CNc2ccccc2C(C)C)C1
InChIInChI=1S/C18H27N/c1-13(2)17-7-5-6-8-18(17)19-12-16-10-14(3)9-15(4)11-16/h5-9,13-14,16,19H,10-12H2,1-4H3
InChIKeyDJOVMWIHRZEFCO-UHFFFAOYSA-N
XLogP5.21
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500257.42
LogP ≤ 55.21
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-chloro-N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-2-methylaniline
CID 103275965
N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-1-(2-fluorophenyl)ethanamine
CID 103276554
N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-2-(2-methoxyethyl)aniline
CID 103277161
N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-1-(2-methoxyphenyl)ethanamine
CID 103276062
N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-2,3,3-trimethylbutan-1-amine
CID 103277023
N-[4-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]phenyl]methanesulfonamide
CID 103276401
(1R)-N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-1-pyridin-2-ylethanamine
CID 103276961
4-(difluoromethoxy)-N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]aniline
CID 103276060
N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-3-(trifluoromethyl)aniline
CID 103275963
N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-1-pyridin-4-ylethanamine
CID 103276065
N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]propan-1-amine
CID 103275920
N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-1-(4-ethoxyphenyl)ethanamine
CID 103276440

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-2-propan-2-ylaniline?
The IUPAC name of N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-2-propan-2-ylaniline (CID 103275978) is N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-2-propan-2-ylaniline.
What is the SMILES notation for N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-2-propan-2-ylaniline?
The canonical SMILES for N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-2-propan-2-ylaniline is CC1=CC(C)CC(CNc2ccccc2C(C)C)C1.
What is the InChIKey of N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-2-propan-2-ylaniline?
The InChIKey is DJOVMWIHRZEFCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N/c1-13(2)17-7-5-6-8-18(17)19-12-16-10-14(3)9-15(4)11-16/h5-9,13-14,16,19H,10-12H2,1-4H3.
What are the key properties of N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-2-propan-2-ylaniline?
N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-2-propan-2-ylaniline has a molecular weight of 257.42 g/mol, XLogP of 5.21, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-2-propan-2-ylaniline is sourced from PubChem (CID 103275978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).