N-[(4-tert-butylphenyl)methyl]-2,5-dichloro-4-methylaniline

C18H21Cl2N — CID 104726041

IUPACN-[(4-tert-butylphenyl)methyl]-2,5-dichloro-4-methylaniline
SMILESCc1cc(Cl)c(NCc2ccc(C(C)(C)C)cc2)cc1Cl
InChIInChI=1S/C18H21Cl2N/c1-12-9-16(20)17(10-15(12)19)21-11-13-5-7-14(8-6-13)18(2,3)4/h5-10,21H,11H2,1-4H3
InChIKeyATNXBCZYVPXSDK-UHFFFAOYSA-N
MW322.28 g/mol
LogP6.21
Rot. Bonds3

About N-[(4-tert-butylphenyl)methyl]-2,5-dichloro-4-methylaniline

N-[(4-tert-butylphenyl)methyl]-2,5-dichloro-4-methylaniline (PubChem CID 104726041) has the molecular formula C18H21Cl2N and a molecular weight of 322.28 g/mol. Its IUPAC name is N-[(4-tert-butylphenyl)methyl]-2,5-dichloro-4-methylaniline.

Molecular Properties

Compound NameN-[(4-tert-butylphenyl)methyl]-2,5-dichloro-4-methylaniline
PubChem CID104726041
Molecular FormulaC18H21Cl2N
Molecular Weight322.28 g/mol
Exact Mass321.11
IUPAC NameN-[(4-tert-butylphenyl)methyl]-2,5-dichloro-4-methylaniline
SMILESCc1cc(Cl)c(NCc2ccc(C(C)(C)C)cc2)cc1Cl
InChIInChI=1S/C18H21Cl2N/c1-12-9-16(20)17(10-15(12)19)21-11-13-5-7-14(8-6-13)18(2,3)4/h5-10,21H,11H2,1-4H3
InChIKeyATNXBCZYVPXSDK-UHFFFAOYSA-N
XLogP6.21
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.28
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2,5-dichloro-N-[(4-fluorophenyl)methyl]-4-methylaniline
CID 113445808
[4-[(2,5-dichloro-4-methylanilino)methyl]phenyl]methanol
CID 115969675
4-[(2,5-dichloro-4-methylanilino)methyl]benzoic acid
CID 104726007
2,5-dichloro-4-methyl-N-(pyridin-4-ylmethyl)aniline
CID 104726372
2,5-dichloro-N-[(4-ethoxyphenyl)methyl]-4-methylaniline
CID 104726046
2,5-dichloro-4-methyl-N-[(4-propoxyphenyl)methyl]aniline
CID 104726150
2,5-dichloro-4-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]aniline
CID 104726294
N-[(3-bromo-4-fluorophenyl)methyl]-2,5-dichloro-4-methylaniline
CID 104726083
5-[(2,5-dichloro-4-methylanilino)methyl]-2-methoxyphenol
CID 104726290
2,5-dichloro-N-[(3-cyclopropylphenyl)methyl]-4-methylaniline
CID 104725967
4-[(2,4,5-trichloroanilino)methyl]phenol
CID 28536282
2,5-dichloro-N-(3,3-dimethylbutyl)-4-methylaniline
CID 104726565

Frequently Asked Questions

What is the IUPAC name of N-[(4-tert-butylphenyl)methyl]-2,5-dichloro-4-methylaniline?
The IUPAC name of N-[(4-tert-butylphenyl)methyl]-2,5-dichloro-4-methylaniline (CID 104726041) is N-[(4-tert-butylphenyl)methyl]-2,5-dichloro-4-methylaniline.
What is the SMILES notation for N-[(4-tert-butylphenyl)methyl]-2,5-dichloro-4-methylaniline?
The canonical SMILES for N-[(4-tert-butylphenyl)methyl]-2,5-dichloro-4-methylaniline is Cc1cc(Cl)c(NCc2ccc(C(C)(C)C)cc2)cc1Cl.
What is the InChIKey of N-[(4-tert-butylphenyl)methyl]-2,5-dichloro-4-methylaniline?
The InChIKey is ATNXBCZYVPXSDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21Cl2N/c1-12-9-16(20)17(10-15(12)19)21-11-13-5-7-14(8-6-13)18(2,3)4/h5-10,21H,11H2,1-4H3.
What are the key properties of N-[(4-tert-butylphenyl)methyl]-2,5-dichloro-4-methylaniline?
N-[(4-tert-butylphenyl)methyl]-2,5-dichloro-4-methylaniline has a molecular weight of 322.28 g/mol, XLogP of 6.21, 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]-2,5-dichloro-4-methylaniline is sourced from PubChem (CID 104726041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).