2-[(4-tert-butylphenyl)methyl]-N-methylcycloheptan-1-amine

C19H31N — CID 63403694

IUPAC2-[(4-tert-butylphenyl)methyl]-N-methylcycloheptan-1-amine
SMILESCNC1CCCCCC1Cc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C19H31N/c1-19(2,3)17-12-10-15(11-13-17)14-16-8-6-5-7-9-18(16)20-4/h10-13,16,18,20H,5-9,14H2,1-4H3
InChIKeyYAAYEAMRJUDZTP-UHFFFAOYSA-N
MW273.46 g/mol
LogP4.69
Rot. Bonds3

About 2-[(4-tert-butylphenyl)methyl]-N-methylcycloheptan-1-amine

2-[(4-tert-butylphenyl)methyl]-N-methylcycloheptan-1-amine (PubChem CID 63403694) has the molecular formula C19H31N and a molecular weight of 273.46 g/mol. Its IUPAC name is 2-[(4-tert-butylphenyl)methyl]-N-methylcycloheptan-1-amine.

Molecular Properties

Compound Name2-[(4-tert-butylphenyl)methyl]-N-methylcycloheptan-1-amine
PubChem CID63403694
Molecular FormulaC19H31N
Molecular Weight273.46 g/mol
Exact Mass273.25
IUPAC Name2-[(4-tert-butylphenyl)methyl]-N-methylcycloheptan-1-amine
SMILESCNC1CCCCCC1Cc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C19H31N/c1-19(2,3)17-12-10-15(11-13-17)14-16-8-6-5-7-9-18(16)20-4/h10-13,16,18,20H,5-9,14H2,1-4H3
InChIKeyYAAYEAMRJUDZTP-UHFFFAOYSA-N
XLogP4.69
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.46
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-tert-butylphenyl)methyl]-N-methylcycloheptan-1-amine?
The IUPAC name of 2-[(4-tert-butylphenyl)methyl]-N-methylcycloheptan-1-amine (CID 63403694) is 2-[(4-tert-butylphenyl)methyl]-N-methylcycloheptan-1-amine.
What is the SMILES notation for 2-[(4-tert-butylphenyl)methyl]-N-methylcycloheptan-1-amine?
The canonical SMILES for 2-[(4-tert-butylphenyl)methyl]-N-methylcycloheptan-1-amine is CNC1CCCCCC1Cc1ccc(C(C)(C)C)cc1.
What is the InChIKey of 2-[(4-tert-butylphenyl)methyl]-N-methylcycloheptan-1-amine?
The InChIKey is YAAYEAMRJUDZTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N/c1-19(2,3)17-12-10-15(11-13-17)14-16-8-6-5-7-9-18(16)20-4/h10-13,16,18,20H,5-9,14H2,1-4H3.
What are the key properties of 2-[(4-tert-butylphenyl)methyl]-N-methylcycloheptan-1-amine?
2-[(4-tert-butylphenyl)methyl]-N-methylcycloheptan-1-amine has a molecular weight of 273.46 g/mol, XLogP of 4.69, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-tert-butylphenyl)methyl]-N-methylcycloheptan-1-amine is sourced from PubChem (CID 63403694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).