4-chloro-N-(3-methoxy-2-methylpropyl)-2-methylaniline

C12H18ClNO — CID 116500771

IUPAC4-chloro-N-(3-methoxy-2-methylpropyl)-2-methylaniline
SMILESCOCC(C)CNc1ccc(Cl)cc1C
InChIInChI=1S/C12H18ClNO/c1-9(8-15-3)7-14-12-5-4-11(13)6-10(12)2/h4-6,9,14H,7-8H2,1-3H3
InChIKeyCAXIYDDCTINONE-UHFFFAOYSA-N
MW227.73 g/mol
LogP3.34
Rot. Bonds5

About 4-chloro-N-(3-methoxy-2-methylpropyl)-2-methylaniline

4-chloro-N-(3-methoxy-2-methylpropyl)-2-methylaniline (PubChem CID 116500771) has the molecular formula C12H18ClNO and a molecular weight of 227.73 g/mol. Its IUPAC name is 4-chloro-N-(3-methoxy-2-methylpropyl)-2-methylaniline.

Molecular Properties

Compound Name4-chloro-N-(3-methoxy-2-methylpropyl)-2-methylaniline
PubChem CID116500771
Molecular FormulaC12H18ClNO
Molecular Weight227.73 g/mol
Exact Mass227.11
IUPAC Name4-chloro-N-(3-methoxy-2-methylpropyl)-2-methylaniline
SMILESCOCC(C)CNc1ccc(Cl)cc1C
InChIInChI=1S/C12H18ClNO/c1-9(8-15-3)7-14-12-5-4-11(13)6-10(12)2/h4-6,9,14H,7-8H2,1-3H3
InChIKeyCAXIYDDCTINONE-UHFFFAOYSA-N
XLogP3.34
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.73
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-chloro-2-methyl-N-(2-methylbutyl)aniline
CID 43093539
4-methoxy-N-(3-methoxy-2-methylpropyl)-2-methylaniline
CID 116501292
2-chloro-N-(3-methoxy-2-methylpropyl)-4-methylaniline
CID 116500841
2-(4-chloro-2-methylanilino)-N-[(2R)-1-methoxypropan-2-yl]acetamide
CID 51726773
2-chloro-4-iodo-N-(3-methoxy-2-methylpropyl)aniline
CID 116501073
4-chloro-2-[(3-methoxy-2-methylpropyl)amino]-N,N-dimethylbenzamide
CID 116501092
4-fluoro-1-N-(3-methoxy-2-methylpropyl)-5-methylbenzene-1,2-diamine
CID 103590251
3-[(3-methoxy-2-methylpropyl)amino]-N,4-dimethylbenzenesulfonamide
CID 116501144
3-(4-chloro-2-methylanilino)-1,1,1-trifluoropropan-2-ol
CID 126846999
N-[2-(2,4-dichlorophenoxy)propyl]-2,4-dimethylaniline
CID 23963536
5-chloro-N-(1-methoxypropan-2-yl)-2-methylaniline
CID 62534108
N-[(5-chloro-2-fluorophenyl)methyl]-3-methoxy-2-methylpropan-1-amine
CID 115762111

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(3-methoxy-2-methylpropyl)-2-methylaniline?
The IUPAC name of 4-chloro-N-(3-methoxy-2-methylpropyl)-2-methylaniline (CID 116500771) is 4-chloro-N-(3-methoxy-2-methylpropyl)-2-methylaniline.
What is the SMILES notation for 4-chloro-N-(3-methoxy-2-methylpropyl)-2-methylaniline?
The canonical SMILES for 4-chloro-N-(3-methoxy-2-methylpropyl)-2-methylaniline is COCC(C)CNc1ccc(Cl)cc1C.
What is the InChIKey of 4-chloro-N-(3-methoxy-2-methylpropyl)-2-methylaniline?
The InChIKey is CAXIYDDCTINONE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClNO/c1-9(8-15-3)7-14-12-5-4-11(13)6-10(12)2/h4-6,9,14H,7-8H2,1-3H3.
What are the key properties of 4-chloro-N-(3-methoxy-2-methylpropyl)-2-methylaniline?
4-chloro-N-(3-methoxy-2-methylpropyl)-2-methylaniline has a molecular weight of 227.73 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(3-methoxy-2-methylpropyl)-2-methylaniline is sourced from PubChem (CID 116500771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).