5-chloro-N-(3,3-dimethylbutyl)-2-methylaniline

C13H20ClN — CID 63420169

IUPAC5-chloro-N-(3,3-dimethylbutyl)-2-methylaniline
SMILESCc1ccc(Cl)cc1NCCC(C)(C)C
InChIInChI=1S/C13H20ClN/c1-10-5-6-11(14)9-12(10)15-8-7-13(2,3)4/h5-6,9,15H,7-8H2,1-4H3
InChIKeyNNCADDDMSFYFBF-UHFFFAOYSA-N
MW225.76 g/mol
LogP4.50
Rot. Bonds3

About 5-chloro-N-(3,3-dimethylbutyl)-2-methylaniline

5-chloro-N-(3,3-dimethylbutyl)-2-methylaniline (PubChem CID 63420169) has the molecular formula C13H20ClN and a molecular weight of 225.76 g/mol. Its IUPAC name is 5-chloro-N-(3,3-dimethylbutyl)-2-methylaniline.

Molecular Properties

Compound Name5-chloro-N-(3,3-dimethylbutyl)-2-methylaniline
PubChem CID63420169
Molecular FormulaC13H20ClN
Molecular Weight225.76 g/mol
Exact Mass225.13
IUPAC Name5-chloro-N-(3,3-dimethylbutyl)-2-methylaniline
SMILESCc1ccc(Cl)cc1NCCC(C)(C)C
InChIInChI=1S/C13H20ClN/c1-10-5-6-11(14)9-12(10)15-8-7-13(2,3)4/h5-6,9,15H,7-8H2,1-4H3
InChIKeyNNCADDDMSFYFBF-UHFFFAOYSA-N
XLogP4.50
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.76
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2,5-dichloro-N-(3,3-dimethylbutyl)aniline
CID 63418303
4-(5-chloro-2-methylanilino)-N'-hydroxy-2,2-dimethylbutanimidamide
CID 77062230
N-(5-chloro-2-methylphenyl)-N',N'-dimethylethane-1,2-diamine
CID 28562912
5-chloro-N-(2-ethylsulfanylethyl)-2-methylaniline
CID 115881982
3-(5-chloro-2-methylanilino)propanenitrile
CID 39239305
N-(5-chloro-2-methylphenyl)-N'-(2,6-dimethylphenyl)ethane-1,2-diamine
CID 54809835
2,5-dichloro-N-(3,3-dimethylbutyl)-4-methylaniline
CID 104726565
3-(5-chloro-2-methylanilino)propanethioamide
CID 82081464
N-(3,3-dimethylbutyl)-2-fluoro-5-methylaniline
CID 60679773
N'-butan-2-yl-N-(5-chloro-2-methylphenyl)ethane-1,2-diamine
CID 54808537
N-(5-chloro-2-methylphenyl)-N',N'-dipropylethane-1,2-diamine
CID 54810001
4-chloro-N-(3,3-dimethylbutyl)aniline
CID 63422383

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(3,3-dimethylbutyl)-2-methylaniline?
The IUPAC name of 5-chloro-N-(3,3-dimethylbutyl)-2-methylaniline (CID 63420169) is 5-chloro-N-(3,3-dimethylbutyl)-2-methylaniline.
What is the SMILES notation for 5-chloro-N-(3,3-dimethylbutyl)-2-methylaniline?
The canonical SMILES for 5-chloro-N-(3,3-dimethylbutyl)-2-methylaniline is Cc1ccc(Cl)cc1NCCC(C)(C)C.
What is the InChIKey of 5-chloro-N-(3,3-dimethylbutyl)-2-methylaniline?
The InChIKey is NNCADDDMSFYFBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClN/c1-10-5-6-11(14)9-12(10)15-8-7-13(2,3)4/h5-6,9,15H,7-8H2,1-4H3.
What are the key properties of 5-chloro-N-(3,3-dimethylbutyl)-2-methylaniline?
5-chloro-N-(3,3-dimethylbutyl)-2-methylaniline has a molecular weight of 225.76 g/mol, XLogP of 4.50, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(3,3-dimethylbutyl)-2-methylaniline is sourced from PubChem (CID 63420169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).