1-(4-tert-butyl-2-methylphenyl)-2-chloroethanamine

C13H20ClN — CID 116937590

IUPAC1-(4-tert-butyl-2-methylphenyl)-2-chloroethanamine
SMILESCc1cc(C(C)(C)C)ccc1C(N)CCl
InChIInChI=1S/C13H20ClN/c1-9-7-10(13(2,3)4)5-6-11(9)12(15)8-14/h5-7,12H,8,15H2,1-4H3
InChIKeyYTVPNZULJIXNSV-UHFFFAOYSA-N
MW225.76 g/mol
LogP3.53
Rot. Bonds2

About 1-(4-tert-butyl-2-methylphenyl)-2-chloroethanamine

1-(4-tert-butyl-2-methylphenyl)-2-chloroethanamine (PubChem CID 116937590) has the molecular formula C13H20ClN and a molecular weight of 225.76 g/mol. Its IUPAC name is 1-(4-tert-butyl-2-methylphenyl)-2-chloroethanamine.

Molecular Properties

Compound Name1-(4-tert-butyl-2-methylphenyl)-2-chloroethanamine
PubChem CID116937590
Molecular FormulaC13H20ClN
Molecular Weight225.76 g/mol
Exact Mass225.13
IUPAC Name1-(4-tert-butyl-2-methylphenyl)-2-chloroethanamine
SMILESCc1cc(C(C)(C)C)ccc1C(N)CCl
InChIInChI=1S/C13H20ClN/c1-9-7-10(13(2,3)4)5-6-11(9)12(15)8-14/h5-7,12H,8,15H2,1-4H3
InChIKeyYTVPNZULJIXNSV-UHFFFAOYSA-N
XLogP3.53
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.76
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-(4-tert-butyl-2-methylphenyl)-2-chloroethanamine 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

1-(4-tert-butyl-2-methylphenyl)-2-chloroethanol
CID 116863579
2-chloro-1-(2,4,5-trimethylphenyl)ethanamine
CID 116937565
methyl 4-amino-4-(4-tert-butyl-2-methylphenyl)butanoate
CID 116940218
2-[amino-(4-tert-butyl-2-methylphenyl)methyl]butanoic acid
CID 116945103
2-chloro-1-(2,5-dimethylphenyl)ethanamine
CID 116937497
1-(4-tert-butyl-2-methylphenyl)-N,N-dimethylethane-1,2-diamine
CID 82496475
2-amino-2-(4-tert-butyl-2-methylphenyl)acetamide
CID 116850789
1-[2-methyl-4-(trifluoromethyl)phenyl]-2-propan-2-ylsulfanylethanamine
CID 102754214
1-(4-tert-butyl-2-methylphenyl)-1-N-methylpropane-1,2-diamine
CID 116948125
[3-[amino-(4-tert-butyl-2-methylphenyl)methyl]oxetan-3-yl]methanol
CID 116944837
(2R)-2-amino-2-(5-tert-butyl-2-chlorophenyl)ethanol
CID 66515156
4-tert-butyl-2-(4-chlorobutan-2-yl)-1-methylbenzene
CID 82084225

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butyl-2-methylphenyl)-2-chloroethanamine?
The IUPAC name of 1-(4-tert-butyl-2-methylphenyl)-2-chloroethanamine (CID 116937590) is 1-(4-tert-butyl-2-methylphenyl)-2-chloroethanamine.
What is the SMILES notation for 1-(4-tert-butyl-2-methylphenyl)-2-chloroethanamine?
The canonical SMILES for 1-(4-tert-butyl-2-methylphenyl)-2-chloroethanamine is Cc1cc(C(C)(C)C)ccc1C(N)CCl.
What is the InChIKey of 1-(4-tert-butyl-2-methylphenyl)-2-chloroethanamine?
The InChIKey is YTVPNZULJIXNSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClN/c1-9-7-10(13(2,3)4)5-6-11(9)12(15)8-14/h5-7,12H,8,15H2,1-4H3.
What are the key properties of 1-(4-tert-butyl-2-methylphenyl)-2-chloroethanamine?
1-(4-tert-butyl-2-methylphenyl)-2-chloroethanamine has a molecular weight of 225.76 g/mol, XLogP of 3.53, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butyl-2-methylphenyl)-2-chloroethanamine is sourced from PubChem (CID 116937590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).