4-chloro-N-(3,3-dimethylbutyl)aniline

C12H18ClN — CID 63422383

IUPAC4-chloro-N-(3,3-dimethylbutyl)aniline
SMILESCC(C)(C)CCNc1ccc(Cl)cc1
InChIInChI=1S/C12H18ClN/c1-12(2,3)8-9-14-11-6-4-10(13)5-7-11/h4-7,14H,8-9H2,1-3H3
InChIKeyMRVLNIMQLGQUDB-UHFFFAOYSA-N
MW211.74 g/mol
LogP4.19
Rot. Bonds3

About 4-chloro-N-(3,3-dimethylbutyl)aniline

4-chloro-N-(3,3-dimethylbutyl)aniline (PubChem CID 63422383) has the molecular formula C12H18ClN and a molecular weight of 211.74 g/mol. Its IUPAC name is 4-chloro-N-(3,3-dimethylbutyl)aniline.

Molecular Properties

Compound Name4-chloro-N-(3,3-dimethylbutyl)aniline
PubChem CID63422383
Molecular FormulaC12H18ClN
Molecular Weight211.74 g/mol
Exact Mass211.11
IUPAC Name4-chloro-N-(3,3-dimethylbutyl)aniline
SMILESCC(C)(C)CCNc1ccc(Cl)cc1
InChIInChI=1S/C12H18ClN/c1-12(2,3)8-9-14-11-6-4-10(13)5-7-11/h4-7,14H,8-9H2,1-3H3
InChIKeyMRVLNIMQLGQUDB-UHFFFAOYSA-N
XLogP4.19
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.74
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

4-chloro-N-[2-(3,3-dimethylbutoxy)ethyl]aniline
CID 66226649
4-(chloromethyl)-N-(3,3-dimethylbutyl)aniline
CID 65025573
4-(4-chloroanilino)-2,2-dimethylbutanenitrile
CID 65249314
N'-tert-butyl-N-(4-chlorophenyl)butane-1,4-diamine
CID 10879673
N-(3,3-dimethylbutyl)-4-methylsulfonylaniline
CID 60911880
N-[(1R)-1-(4-chlorophenyl)ethyl]-3,3-dimethylbutan-1-amine
CID 81356230
2,5-dichloro-N-(3,3-dimethylbutyl)aniline
CID 63418303
5-chloro-N-(3,3-dimethylbutyl)-2-methylaniline
CID 63420169
N-(2-bromoethyl)-4-chloroaniline;hydrochloride
CID 21443144
[4-(3,3-dimethylbutylamino)phenyl]urea
CID 62950395
N-(3,3-dimethylbutyl)-4-nitroaniline
CID 60759785
1-[4-(3,3-dimethylbutylamino)phenyl]-3-methylurea
CID 62950033

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(3,3-dimethylbutyl)aniline?
The IUPAC name of 4-chloro-N-(3,3-dimethylbutyl)aniline (CID 63422383) is 4-chloro-N-(3,3-dimethylbutyl)aniline.
What is the SMILES notation for 4-chloro-N-(3,3-dimethylbutyl)aniline?
The canonical SMILES for 4-chloro-N-(3,3-dimethylbutyl)aniline is CC(C)(C)CCNc1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-(3,3-dimethylbutyl)aniline?
The InChIKey is MRVLNIMQLGQUDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN/c1-12(2,3)8-9-14-11-6-4-10(13)5-7-11/h4-7,14H,8-9H2,1-3H3.
What are the key properties of 4-chloro-N-(3,3-dimethylbutyl)aniline?
4-chloro-N-(3,3-dimethylbutyl)aniline has a molecular weight of 211.74 g/mol, XLogP of 4.19, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(3,3-dimethylbutyl)aniline is sourced from PubChem (CID 63422383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).