2-chloro-3,4-dimethoxy-N-propan-2-ylaniline

C11H16ClNO2 — CID 83953548

IUPAC2-chloro-3,4-dimethoxy-N-propan-2-ylaniline
SMILESCOc1ccc(NC(C)C)c(Cl)c1OC
InChIInChI=1S/C11H16ClNO2/c1-7(2)13-8-5-6-9(14-3)11(15-4)10(8)12/h5-7,13H,1-4H3
InChIKeyPHEBDHORNCUZKM-UHFFFAOYSA-N
MW229.71 g/mol
LogP3.18
Rot. Bonds4

About 2-chloro-3,4-dimethoxy-N-propan-2-ylaniline

2-chloro-3,4-dimethoxy-N-propan-2-ylaniline (PubChem CID 83953548) has the molecular formula C11H16ClNO2 and a molecular weight of 229.71 g/mol. Its IUPAC name is 2-chloro-3,4-dimethoxy-N-propan-2-ylaniline.

Molecular Properties

Compound Name2-chloro-3,4-dimethoxy-N-propan-2-ylaniline
PubChem CID83953548
Molecular FormulaC11H16ClNO2
Molecular Weight229.71 g/mol
Exact Mass229.09
IUPAC Name2-chloro-3,4-dimethoxy-N-propan-2-ylaniline
SMILESCOc1ccc(NC(C)C)c(Cl)c1OC
InChIInChI=1S/C11H16ClNO2/c1-7(2)13-8-5-6-9(14-3)11(15-4)10(8)12/h5-7,13H,1-4H3
InChIKeyPHEBDHORNCUZKM-UHFFFAOYSA-N
XLogP3.18
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.71
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

2,3-difluoro-4-methoxy-N-propan-2-ylaniline
CID 118342449
1-(1-bromoethyl)-2-chloro-3,4-dimethoxybenzene
CID 174509995
2-methoxy-4-methyl-N-propan-2-ylaniline
CID 59391426
(1S)-1-(2-chloro-3,4-dimethoxyphenyl)-3-methylbutan-1-amine
CID 171221545
5-chloro-2-methoxy-4-methyl-N-propan-2-ylaniline
CID 82492751
1-(2-chloro-3,4-dimethoxyphenyl)-N-methylmethanamine
CID 63626727
(1S)-1-(2-chloro-3,4-dimethoxyphenyl)-2,2-difluoroethanamine
CID 171247035
(1R)-N-[(2-chloro-3,4-dimethoxyphenyl)methyl]-1-cyclopentylethanamine
CID 81394276
methyl (2S)-2-amino-2-(2-chloro-3,4-dimethoxyphenyl)acetate;hydrochloride
CID 171202030
N-(3-chloro-2,4-dimethoxyphenyl)acetamide
CID 91691937
2-chloro-2-(2-chloro-3,4-dimethoxyphenyl)acetonitrile
CID 63632067
(1R)-N-[(2-chloro-3,4-dimethoxyphenyl)methyl]-1-cyclohexylethanamine
CID 81388553

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3,4-dimethoxy-N-propan-2-ylaniline?
The IUPAC name of 2-chloro-3,4-dimethoxy-N-propan-2-ylaniline (CID 83953548) is 2-chloro-3,4-dimethoxy-N-propan-2-ylaniline.
What is the SMILES notation for 2-chloro-3,4-dimethoxy-N-propan-2-ylaniline?
The canonical SMILES for 2-chloro-3,4-dimethoxy-N-propan-2-ylaniline is COc1ccc(NC(C)C)c(Cl)c1OC.
What is the InChIKey of 2-chloro-3,4-dimethoxy-N-propan-2-ylaniline?
The InChIKey is PHEBDHORNCUZKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClNO2/c1-7(2)13-8-5-6-9(14-3)11(15-4)10(8)12/h5-7,13H,1-4H3.
What are the key properties of 2-chloro-3,4-dimethoxy-N-propan-2-ylaniline?
2-chloro-3,4-dimethoxy-N-propan-2-ylaniline has a molecular weight of 229.71 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3,4-dimethoxy-N-propan-2-ylaniline is sourced from PubChem (CID 83953548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).