2-(1-chloroethyl)-3-methylaniline

C9H12ClN — CID 174895936

IUPAC2-(1-chloroethyl)-3-methylaniline
SMILESCc1cccc(N)c1C(C)Cl
InChIInChI=1S/C9H12ClN/c1-6-4-3-5-8(11)9(6)7(2)10/h3-5,7H,11H2,1-2H3
InChIKeyYNOUDPRFKANQRX-UHFFFAOYSA-N
MW169.65 g/mol
LogP2.88
Rot. Bonds1

About 2-(1-chloroethyl)-3-methylaniline

2-(1-chloroethyl)-3-methylaniline (PubChem CID 174895936) has the molecular formula C9H12ClN and a molecular weight of 169.65 g/mol. Its IUPAC name is 2-(1-chloroethyl)-3-methylaniline.

Molecular Properties

Compound Name2-(1-chloroethyl)-3-methylaniline
PubChem CID174895936
Molecular FormulaC9H12ClN
Molecular Weight169.65 g/mol
Exact Mass169.07
IUPAC Name2-(1-chloroethyl)-3-methylaniline
SMILESCc1cccc(N)c1C(C)Cl
InChIInChI=1S/C9H12ClN/c1-6-4-3-5-8(11)9(6)7(2)10/h3-5,7H,11H2,1-2H3
InChIKeyYNOUDPRFKANQRX-UHFFFAOYSA-N
XLogP2.88
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.65
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2,3-bis(1-chloroethyl)aniline
CID 23046773
2-[(1S)-1-amino-2,2-dimethylpropyl]-3-methylaniline
CID 130723578
2-[(1S)-1-amino-2,2,2-trifluoroethyl]-3-methylaniline
CID 130699502
2-[(1S)-1-aminoprop-2-enyl]-3-methylaniline
CID 130671812
2-methylaniline;2-methylpropane
CID 91027920
3-methylbenzene-1,2-diamine
CID 162019775
2,3-dimethylaniline;ethane
CID 142025904
3-methyl-2-(2-methylpropyl)aniline
CID 21420803
1-chloro-3-methyl-2-propan-2-ylbenzene
CID 20768951
2-methylaniline;dihydrochloride
CID 23331471
CID 67897123
CID 67897123
CID 175394275
CID 175394275

Frequently Asked Questions

What is the IUPAC name of 2-(1-chloroethyl)-3-methylaniline?
The IUPAC name of 2-(1-chloroethyl)-3-methylaniline (CID 174895936) is 2-(1-chloroethyl)-3-methylaniline.
What is the SMILES notation for 2-(1-chloroethyl)-3-methylaniline?
The canonical SMILES for 2-(1-chloroethyl)-3-methylaniline is Cc1cccc(N)c1C(C)Cl.
What is the InChIKey of 2-(1-chloroethyl)-3-methylaniline?
The InChIKey is YNOUDPRFKANQRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClN/c1-6-4-3-5-8(11)9(6)7(2)10/h3-5,7H,11H2,1-2H3.
What are the key properties of 2-(1-chloroethyl)-3-methylaniline?
2-(1-chloroethyl)-3-methylaniline has a molecular weight of 169.65 g/mol, XLogP of 2.88, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chloroethyl)-3-methylaniline is sourced from PubChem (CID 174895936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).