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

C12H18ClNO — CID 116500841

IUPAC2-chloro-N-(3-methoxy-2-methylpropyl)-4-methylaniline
SMILESCOCC(C)CNc1ccc(C)cc1Cl
InChIInChI=1S/C12H18ClNO/c1-9-4-5-12(11(13)6-9)14-7-10(2)8-15-3/h4-6,10,14H,7-8H2,1-3H3
InChIKeyZUASUFQQFXZSNH-UHFFFAOYSA-N
MW227.73 g/mol
LogP3.34
Rot. Bonds5

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

2-chloro-N-(3-methoxy-2-methylpropyl)-4-methylaniline (PubChem CID 116500841) has the molecular formula C12H18ClNO and a molecular weight of 227.73 g/mol. Its IUPAC name is 2-chloro-N-(3-methoxy-2-methylpropyl)-4-methylaniline.

Molecular Properties

Compound Name2-chloro-N-(3-methoxy-2-methylpropyl)-4-methylaniline
PubChem CID116500841
Molecular FormulaC12H18ClNO
Molecular Weight227.73 g/mol
Exact Mass227.11
IUPAC Name2-chloro-N-(3-methoxy-2-methylpropyl)-4-methylaniline
SMILESCOCC(C)CNc1ccc(C)cc1Cl
InChIInChI=1S/C12H18ClNO/c1-9-4-5-12(11(13)6-9)14-7-10(2)8-15-3/h4-6,10,14H,7-8H2,1-3H3
InChIKeyZUASUFQQFXZSNH-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

2-chloro-4-iodo-N-(3-methoxy-2-methylpropyl)aniline
CID 116501073
4-chloro-N-(3-methoxy-2-methylpropyl)-2-methylaniline
CID 116500771
4-methoxy-N-(3-methoxy-2-methylpropyl)-2-methylaniline
CID 116501292
1-(2-chloro-4-methylphenyl)-3-(1-methoxypropan-2-yl)urea
CID 51074651
1-(2-chloro-4-methylanilino)-3-(3-methylphenoxy)propan-2-ol
CID 60900392
4-chloro-3-methoxy-N-(3-methoxy-2-methylpropyl)aniline
CID 107272154
2-chloro-4-[(3-methoxy-2-methylpropyl)amino]phenol
CID 107678691
2-(2-chloro-4-methylanilino)-1-(4-chlorophenyl)ethanol
CID 60724888
2-(2-chloro-4-methylanilino)-1-phenylethanol
CID 55026534
4-(2-chloro-4-methylanilino)-3-hydroxybutanoic acid
CID 103236425
2-chloro-4-methyl-N-propan-2-ylaniline
CID 28876969
N'-(2-chloro-4-methylphenyl)ethane-1,2-diamine
CID 82504176

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(3-methoxy-2-methylpropyl)-4-methylaniline?
The IUPAC name of 2-chloro-N-(3-methoxy-2-methylpropyl)-4-methylaniline (CID 116500841) is 2-chloro-N-(3-methoxy-2-methylpropyl)-4-methylaniline.
What is the SMILES notation for 2-chloro-N-(3-methoxy-2-methylpropyl)-4-methylaniline?
The canonical SMILES for 2-chloro-N-(3-methoxy-2-methylpropyl)-4-methylaniline is COCC(C)CNc1ccc(C)cc1Cl.
What is the InChIKey of 2-chloro-N-(3-methoxy-2-methylpropyl)-4-methylaniline?
The InChIKey is ZUASUFQQFXZSNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClNO/c1-9-4-5-12(11(13)6-9)14-7-10(2)8-15-3/h4-6,10,14H,7-8H2,1-3H3.
What are the key properties of 2-chloro-N-(3-methoxy-2-methylpropyl)-4-methylaniline?
2-chloro-N-(3-methoxy-2-methylpropyl)-4-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 2-chloro-N-(3-methoxy-2-methylpropyl)-4-methylaniline is sourced from PubChem (CID 116500841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).