3-[(4-tert-butylphenyl)methyl]-5,5-dimethylcyclohex-2-en-1-amine

C19H29N — CID 65177028

IUPAC3-[(4-tert-butylphenyl)methyl]-5,5-dimethylcyclohex-2-en-1-amine
SMILESCC1(C)CC(Cc2ccc(C(C)(C)C)cc2)=CC(N)C1
InChIInChI=1S/C19H29N/c1-18(2,3)16-8-6-14(7-9-16)10-15-11-17(20)13-19(4,5)12-15/h6-9,11,17H,10,12-13,20H2,1-5H3
InChIKeyDFWPJEWGGCZRIN-UHFFFAOYSA-N
MW271.45 g/mol
LogP4.60
Rot. Bonds2

About 3-[(4-tert-butylphenyl)methyl]-5,5-dimethylcyclohex-2-en-1-amine

3-[(4-tert-butylphenyl)methyl]-5,5-dimethylcyclohex-2-en-1-amine (PubChem CID 65177028) has the molecular formula C19H29N and a molecular weight of 271.45 g/mol. Its IUPAC name is 3-[(4-tert-butylphenyl)methyl]-5,5-dimethylcyclohex-2-en-1-amine.

Molecular Properties

Compound Name3-[(4-tert-butylphenyl)methyl]-5,5-dimethylcyclohex-2-en-1-amine
PubChem CID65177028
Molecular FormulaC19H29N
Molecular Weight271.45 g/mol
Exact Mass271.23
IUPAC Name3-[(4-tert-butylphenyl)methyl]-5,5-dimethylcyclohex-2-en-1-amine
SMILESCC1(C)CC(Cc2ccc(C(C)(C)C)cc2)=CC(N)C1
InChIInChI=1S/C19H29N/c1-18(2,3)16-8-6-14(7-9-16)10-15-11-17(20)13-19(4,5)12-15/h6-9,11,17H,10,12-13,20H2,1-5H3
InChIKeyDFWPJEWGGCZRIN-UHFFFAOYSA-N
XLogP4.60
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.45
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-tert-butylphenyl)methyl]-5,5-dimethylcyclohex-2-en-1-amine?
The IUPAC name of 3-[(4-tert-butylphenyl)methyl]-5,5-dimethylcyclohex-2-en-1-amine (CID 65177028) is 3-[(4-tert-butylphenyl)methyl]-5,5-dimethylcyclohex-2-en-1-amine.
What is the SMILES notation for 3-[(4-tert-butylphenyl)methyl]-5,5-dimethylcyclohex-2-en-1-amine?
The canonical SMILES for 3-[(4-tert-butylphenyl)methyl]-5,5-dimethylcyclohex-2-en-1-amine is CC1(C)CC(Cc2ccc(C(C)(C)C)cc2)=CC(N)C1.
What is the InChIKey of 3-[(4-tert-butylphenyl)methyl]-5,5-dimethylcyclohex-2-en-1-amine?
The InChIKey is DFWPJEWGGCZRIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N/c1-18(2,3)16-8-6-14(7-9-16)10-15-11-17(20)13-19(4,5)12-15/h6-9,11,17H,10,12-13,20H2,1-5H3.
What are the key properties of 3-[(4-tert-butylphenyl)methyl]-5,5-dimethylcyclohex-2-en-1-amine?
3-[(4-tert-butylphenyl)methyl]-5,5-dimethylcyclohex-2-en-1-amine has a molecular weight of 271.45 g/mol, XLogP of 4.60, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-tert-butylphenyl)methyl]-5,5-dimethylcyclohex-2-en-1-amine is sourced from PubChem (CID 65177028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).