N-[1-(4-chlorophenyl)propan-2-yl]-3-methylaniline

C16H18ClN — CID 114081193

IUPACN-[1-(4-chlorophenyl)propan-2-yl]-3-methylaniline
SMILESCc1cccc(NC(C)Cc2ccc(Cl)cc2)c1
InChIInChI=1S/C16H18ClN/c1-12-4-3-5-16(10-12)18-13(2)11-14-6-8-15(17)9-7-14/h3-10,13,18H,11H2,1-2H3
InChIKeyWKWBAIWMSARFPE-UHFFFAOYSA-N
MW259.78 g/mol
LogP4.69
Rot. Bonds4

About N-[1-(4-chlorophenyl)propan-2-yl]-3-methylaniline

N-[1-(4-chlorophenyl)propan-2-yl]-3-methylaniline (PubChem CID 114081193) has the molecular formula C16H18ClN and a molecular weight of 259.78 g/mol. Its IUPAC name is N-[1-(4-chlorophenyl)propan-2-yl]-3-methylaniline.

Molecular Properties

Compound NameN-[1-(4-chlorophenyl)propan-2-yl]-3-methylaniline
PubChem CID114081193
Molecular FormulaC16H18ClN
Molecular Weight259.78 g/mol
Exact Mass259.11
IUPAC NameN-[1-(4-chlorophenyl)propan-2-yl]-3-methylaniline
SMILESCc1cccc(NC(C)Cc2ccc(Cl)cc2)c1
InChIInChI=1S/C16H18ClN/c1-12-4-3-5-16(10-12)18-13(2)11-14-6-8-15(17)9-7-14/h3-10,13,18H,11H2,1-2H3
InChIKeyWKWBAIWMSARFPE-UHFFFAOYSA-N
XLogP4.69
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.78
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-[(4-chlorophenyl)methyl]-3-methylaniline
CID 15533172
2-[4-[1-(4-chlorophenyl)propan-2-ylamino]phenyl]ethanol
CID 103932218
4-chloro-N-[(2R)-1-(3-methoxyphenyl)propan-2-yl]aniline
CID 156894830
3-chloro-N-(4-methylpentan-2-yl)aniline
CID 43111106
(4R)-4-(3-methylanilino)pentan-1-ol
CID 94830689
4-[2-(3-propan-2-ylanilino)propyl]phenol
CID 115493965
1-(4-chlorophenyl)-N-(3-methylphenyl)methanesulfonamide
CID 18891258
3-bromo-5-methyl-N-(1-phenylpropan-2-yl)aniline
CID 107582127
2-[(4-chlorophenyl)methyl]-3-(3-methylphenyl)propan-1-amine
CID 62530370
4-[2-(4-fluoro-3-methylanilino)propyl]phenol
CID 115494328
2-bromo-N-[1-(4-chlorophenyl)propan-2-yl]-5-methylbenzamide
CID 81109562
3-N-(3-chlorophenyl)butane-1,3-diamine
CID 117027031

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-chlorophenyl)propan-2-yl]-3-methylaniline?
The IUPAC name of N-[1-(4-chlorophenyl)propan-2-yl]-3-methylaniline (CID 114081193) is N-[1-(4-chlorophenyl)propan-2-yl]-3-methylaniline.
What is the SMILES notation for N-[1-(4-chlorophenyl)propan-2-yl]-3-methylaniline?
The canonical SMILES for N-[1-(4-chlorophenyl)propan-2-yl]-3-methylaniline is Cc1cccc(NC(C)Cc2ccc(Cl)cc2)c1.
What is the InChIKey of N-[1-(4-chlorophenyl)propan-2-yl]-3-methylaniline?
The InChIKey is WKWBAIWMSARFPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN/c1-12-4-3-5-16(10-12)18-13(2)11-14-6-8-15(17)9-7-14/h3-10,13,18H,11H2,1-2H3.
What are the key properties of N-[1-(4-chlorophenyl)propan-2-yl]-3-methylaniline?
N-[1-(4-chlorophenyl)propan-2-yl]-3-methylaniline has a molecular weight of 259.78 g/mol, XLogP of 4.69, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-chlorophenyl)propan-2-yl]-3-methylaniline is sourced from PubChem (CID 114081193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).