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

C21H31N — CID 82364212

IUPACN-[(4-tert-butylphenyl)methyl]adamantan-1-amine
SMILESCC(C)(C)c1ccc(CNC23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C21H31N/c1-20(2,3)19-6-4-15(5-7-19)14-22-21-11-16-8-17(12-21)10-18(9-16)13-21/h4-7,16-18,22H,8-14H2,1-3H3
InChIKeyJANJVFDWPWTGAV-UHFFFAOYSA-N
MW297.49 g/mol
LogP5.04
Rot. Bonds3

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

N-[(4-tert-butylphenyl)methyl]adamantan-1-amine (PubChem CID 82364212) has the molecular formula C21H31N and a molecular weight of 297.49 g/mol. Its IUPAC name is N-[(4-tert-butylphenyl)methyl]adamantan-1-amine.

Molecular Properties

Compound NameN-[(4-tert-butylphenyl)methyl]adamantan-1-amine
PubChem CID82364212
Molecular FormulaC21H31N
Molecular Weight297.49 g/mol
Exact Mass297.25
IUPAC NameN-[(4-tert-butylphenyl)methyl]adamantan-1-amine
SMILESCC(C)(C)c1ccc(CNC23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C21H31N/c1-20(2,3)19-6-4-15(5-7-19)14-22-21-11-16-8-17(12-21)10-18(9-16)13-21/h4-7,16-18,22H,8-14H2,1-3H3
InChIKeyJANJVFDWPWTGAV-UHFFFAOYSA-N
XLogP5.04
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500297.49
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of N-[(4-tert-butylphenyl)methyl]adamantan-1-amine?
The IUPAC name of N-[(4-tert-butylphenyl)methyl]adamantan-1-amine (CID 82364212) is N-[(4-tert-butylphenyl)methyl]adamantan-1-amine.
What is the SMILES notation for N-[(4-tert-butylphenyl)methyl]adamantan-1-amine?
The canonical SMILES for N-[(4-tert-butylphenyl)methyl]adamantan-1-amine is CC(C)(C)c1ccc(CNC23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of N-[(4-tert-butylphenyl)methyl]adamantan-1-amine?
The InChIKey is JANJVFDWPWTGAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N/c1-20(2,3)19-6-4-15(5-7-19)14-22-21-11-16-8-17(12-21)10-18(9-16)13-21/h4-7,16-18,22H,8-14H2,1-3H3.
What are the key properties of N-[(4-tert-butylphenyl)methyl]adamantan-1-amine?
N-[(4-tert-butylphenyl)methyl]adamantan-1-amine has a molecular weight of 297.49 g/mol, XLogP of 5.04, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-tert-butylphenyl)methyl]adamantan-1-amine is sourced from PubChem (CID 82364212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).