N-[1-(4-tert-butylphenyl)ethyl]-2-chloro-5-methylaniline

C19H24ClN — CID 107630912

IUPACN-[1-(4-tert-butylphenyl)ethyl]-2-chloro-5-methylaniline
SMILESCc1ccc(Cl)c(NC(C)c2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C19H24ClN/c1-13-6-11-17(20)18(12-13)21-14(2)15-7-9-16(10-8-15)19(3,4)5/h6-12,14,21H,1-5H3
InChIKeyCCPSJJDVSYHLJX-UHFFFAOYSA-N
MW301.86 g/mol
LogP6.12
Rot. Bonds3

About N-[1-(4-tert-butylphenyl)ethyl]-2-chloro-5-methylaniline

N-[1-(4-tert-butylphenyl)ethyl]-2-chloro-5-methylaniline (PubChem CID 107630912) has the molecular formula C19H24ClN and a molecular weight of 301.86 g/mol. Its IUPAC name is N-[1-(4-tert-butylphenyl)ethyl]-2-chloro-5-methylaniline.

Molecular Properties

Compound NameN-[1-(4-tert-butylphenyl)ethyl]-2-chloro-5-methylaniline
PubChem CID107630912
Molecular FormulaC19H24ClN
Molecular Weight301.86 g/mol
Exact Mass301.16
IUPAC NameN-[1-(4-tert-butylphenyl)ethyl]-2-chloro-5-methylaniline
SMILESCc1ccc(Cl)c(NC(C)c2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C19H24ClN/c1-13-6-11-17(20)18(12-13)21-14(2)15-7-9-16(10-8-15)19(3,4)5/h6-12,14,21H,1-5H3
InChIKeyCCPSJJDVSYHLJX-UHFFFAOYSA-N
XLogP6.12
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500301.86
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

4-[1-(2-chloro-5-methylanilino)ethyl]phenol
CID 107631148
2-chloro-N-[1-(4-iodophenyl)ethyl]-5-methylaniline
CID 107631198
N-[1-(4-tert-butylphenyl)ethyl]-4-chloro-2-fluoroaniline
CID 43716632
3-[1-(2-chloro-5-methylanilino)ethyl]benzenesulfonamide
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2-chloro-N-[1-[3-(difluoromethoxy)phenyl]ethyl]-5-methylaniline
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2-chloro-N-[1-(3,4-dichlorophenyl)ethyl]-5-fluoroaniline
CID 107527068
2-chloro-5-methyl-N-(4-methyl-4-phenylpentan-2-yl)aniline
CID 107631333
2-chloro-N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-5-methylaniline
CID 107631308
1-(4-tert-butylphenyl)-1-(2-chloro-4-methylphenyl)-N-methylmethanamine
CID 106857422
N-[1-(4-tert-butylphenyl)ethyl]-2,5-difluoroaniline
CID 43106797
2,4-dibromo-N-[1-(4-tert-butylphenyl)ethyl]aniline
CID 63427633
3-bromo-N-[1-(4-tert-butylphenyl)ethyl]-5-methylaniline
CID 107582349

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-tert-butylphenyl)ethyl]-2-chloro-5-methylaniline?
The IUPAC name of N-[1-(4-tert-butylphenyl)ethyl]-2-chloro-5-methylaniline (CID 107630912) is N-[1-(4-tert-butylphenyl)ethyl]-2-chloro-5-methylaniline.
What is the SMILES notation for N-[1-(4-tert-butylphenyl)ethyl]-2-chloro-5-methylaniline?
The canonical SMILES for N-[1-(4-tert-butylphenyl)ethyl]-2-chloro-5-methylaniline is Cc1ccc(Cl)c(NC(C)c2ccc(C(C)(C)C)cc2)c1.
What is the InChIKey of N-[1-(4-tert-butylphenyl)ethyl]-2-chloro-5-methylaniline?
The InChIKey is CCPSJJDVSYHLJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClN/c1-13-6-11-17(20)18(12-13)21-14(2)15-7-9-16(10-8-15)19(3,4)5/h6-12,14,21H,1-5H3.
What are the key properties of N-[1-(4-tert-butylphenyl)ethyl]-2-chloro-5-methylaniline?
N-[1-(4-tert-butylphenyl)ethyl]-2-chloro-5-methylaniline has a molecular weight of 301.86 g/mol, XLogP of 6.12, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-tert-butylphenyl)ethyl]-2-chloro-5-methylaniline is sourced from PubChem (CID 107630912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).