N-tert-butyl-2-[(2-chloro-4-methylphenyl)methyl]-3-methylbutan-1-amine

C17H28ClN — CID 106869454

IUPACN-tert-butyl-2-[(2-chloro-4-methylphenyl)methyl]-3-methylbutan-1-amine
SMILESCc1ccc(CC(CNC(C)(C)C)C(C)C)c(Cl)c1
InChIInChI=1S/C17H28ClN/c1-12(2)15(11-19-17(4,5)6)10-14-8-7-13(3)9-16(14)18/h7-9,12,15,19H,10-11H2,1-6H3
InChIKeySEHJQSHLGJYZQT-UHFFFAOYSA-N
MW281.87 g/mol
LogP4.85
Rot. Bonds5

About N-tert-butyl-2-[(2-chloro-4-methylphenyl)methyl]-3-methylbutan-1-amine

N-tert-butyl-2-[(2-chloro-4-methylphenyl)methyl]-3-methylbutan-1-amine (PubChem CID 106869454) has the molecular formula C17H28ClN and a molecular weight of 281.87 g/mol. Its IUPAC name is N-tert-butyl-2-[(2-chloro-4-methylphenyl)methyl]-3-methylbutan-1-amine.

Molecular Properties

Compound NameN-tert-butyl-2-[(2-chloro-4-methylphenyl)methyl]-3-methylbutan-1-amine
PubChem CID106869454
Molecular FormulaC17H28ClN
Molecular Weight281.87 g/mol
Exact Mass281.19
IUPAC NameN-tert-butyl-2-[(2-chloro-4-methylphenyl)methyl]-3-methylbutan-1-amine
SMILESCc1ccc(CC(CNC(C)(C)C)C(C)C)c(Cl)c1
InChIInChI=1S/C17H28ClN/c1-12(2)15(11-19-17(4,5)6)10-14-8-7-13(3)9-16(14)18/h7-9,12,15,19H,10-11H2,1-6H3
InChIKeySEHJQSHLGJYZQT-UHFFFAOYSA-N
XLogP4.85
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.87
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze N-tert-butyl-2-[(2-chloro-4-methylphenyl)methyl]-3-methylbutan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-tert-butyl-2-[(5-chloro-2-methoxyphenyl)methyl]-3-methylbutan-1-amine
CID 63521687
N-tert-butyl-2-[(4-chlorophenyl)methyl]-3-methylbutan-1-amine
CID 63521505
2-[(2-bromo-4-fluorophenyl)methyl]-N-tert-butyl-3-methylbutan-1-amine
CID 63520977
N-tert-butyl-2-[(2,4-dichlorophenyl)methyl]-4-methylpentan-1-amine
CID 63497978
[1-(2-chloro-4-methylphenyl)-4,5,5-trimethylhexan-2-yl]hydrazine
CID 106868573
N-tert-butyl-2-[(2-chloro-4-fluorophenyl)methyl]-3,3-dimethylbutan-1-amine
CID 83138456
N-[3-(4-bromo-2-chlorophenyl)-2-fluoropropyl]-2-methylpropan-2-amine
CID 107446691
1-(2-chloro-4-methylphenyl)-3,4-dimethylpentan-2-amine
CID 106866564
(2R)-3-(2-chloro-4-methylphenyl)-1,1,1-trifluoropropan-2-ol
CID 106867561
1-(2-chloro-4-methylphenyl)-3-ethoxy-N,4,4-trimethylpentan-2-amine
CID 106868825
4-(2-chloro-4-methylphenyl)-3-methyl-N-propan-2-ylbutan-2-amine
CID 106869681
N-tert-butyl-2-[(4-ethylphenyl)methyl]-3-methylbutan-1-amine
CID 63522223

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[(2-chloro-4-methylphenyl)methyl]-3-methylbutan-1-amine?
The IUPAC name of N-tert-butyl-2-[(2-chloro-4-methylphenyl)methyl]-3-methylbutan-1-amine (CID 106869454) is N-tert-butyl-2-[(2-chloro-4-methylphenyl)methyl]-3-methylbutan-1-amine.
What is the SMILES notation for N-tert-butyl-2-[(2-chloro-4-methylphenyl)methyl]-3-methylbutan-1-amine?
The canonical SMILES for N-tert-butyl-2-[(2-chloro-4-methylphenyl)methyl]-3-methylbutan-1-amine is Cc1ccc(CC(CNC(C)(C)C)C(C)C)c(Cl)c1.
What is the InChIKey of N-tert-butyl-2-[(2-chloro-4-methylphenyl)methyl]-3-methylbutan-1-amine?
The InChIKey is SEHJQSHLGJYZQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28ClN/c1-12(2)15(11-19-17(4,5)6)10-14-8-7-13(3)9-16(14)18/h7-9,12,15,19H,10-11H2,1-6H3.
What are the key properties of N-tert-butyl-2-[(2-chloro-4-methylphenyl)methyl]-3-methylbutan-1-amine?
N-tert-butyl-2-[(2-chloro-4-methylphenyl)methyl]-3-methylbutan-1-amine has a molecular weight of 281.87 g/mol, XLogP of 4.85, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[(2-chloro-4-methylphenyl)methyl]-3-methylbutan-1-amine is sourced from PubChem (CID 106869454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).