2-[(4-amino-2-chlorophenyl)methyl]-3-chloroaniline

C13H12Cl2N2 — CID 176902193

IUPAC2-[(4-amino-2-chlorophenyl)methyl]-3-chloroaniline
SMILESNc1ccc(Cc2c(N)cccc2Cl)c(Cl)c1
InChIInChI=1S/C13H12Cl2N2/c14-11-2-1-3-13(17)10(11)6-8-4-5-9(16)7-12(8)15/h1-5,7H,6,16-17H2
InChIKeyIJVRBXHTVFIDRN-UHFFFAOYSA-N
MW267.16 g/mol
LogP3.75
Rot. Bonds2

About 2-[(4-amino-2-chlorophenyl)methyl]-3-chloroaniline

2-[(4-amino-2-chlorophenyl)methyl]-3-chloroaniline (PubChem CID 176902193) has the molecular formula C13H12Cl2N2 and a molecular weight of 267.16 g/mol. Its IUPAC name is 2-[(4-amino-2-chlorophenyl)methyl]-3-chloroaniline.

Molecular Properties

Compound Name2-[(4-amino-2-chlorophenyl)methyl]-3-chloroaniline
PubChem CID176902193
Molecular FormulaC13H12Cl2N2
Molecular Weight267.16 g/mol
Exact Mass266.04
IUPAC Name2-[(4-amino-2-chlorophenyl)methyl]-3-chloroaniline
SMILESNc1ccc(Cc2c(N)cccc2Cl)c(Cl)c1
InChIInChI=1S/C13H12Cl2N2/c14-11-2-1-3-13(17)10(11)6-8-4-5-9(16)7-12(8)15/h1-5,7H,6,16-17H2
InChIKeyIJVRBXHTVFIDRN-UHFFFAOYSA-N
XLogP3.75
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.16
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-2-(fluoromethyl)aniline
CID 70612781
3-amino-2-[(4-amino-2-chloroanilino)methyl]phenol
CID 69380420
3-chloro-2-[(chloroamino)methyl]aniline
CID 57472377
3-chloro-4-(quinolin-2-ylmethyl)aniline
CID 107615850
2-(4-amino-2-chlorophenyl)ethanethioamide
CID 11401405
4-(azepan-1-ylmethyl)-3-chloroaniline
CID 28721850
4-[(2,4-dichlorophenyl)methyl]aniline
CID 116926043
3-chloro-4-[(dimethylamino)methyl]aniline;dihydrochloride
CID 52983627
2-butyl-3-chloroaniline
CID 14012386
3-chloro-4-(2-pyrrolidin-1-ylethyl)aniline
CID 68818430
3-(4-amino-2-chlorophenyl)-2-phenylpropanenitrile
CID 134093171
3-chloro-4-[(3-chlorophenyl)sulfinylmethyl]aniline
CID 62647032

Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-2-chlorophenyl)methyl]-3-chloroaniline?
The IUPAC name of 2-[(4-amino-2-chlorophenyl)methyl]-3-chloroaniline (CID 176902193) is 2-[(4-amino-2-chlorophenyl)methyl]-3-chloroaniline.
What is the SMILES notation for 2-[(4-amino-2-chlorophenyl)methyl]-3-chloroaniline?
The canonical SMILES for 2-[(4-amino-2-chlorophenyl)methyl]-3-chloroaniline is Nc1ccc(Cc2c(N)cccc2Cl)c(Cl)c1.
What is the InChIKey of 2-[(4-amino-2-chlorophenyl)methyl]-3-chloroaniline?
The InChIKey is IJVRBXHTVFIDRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Cl2N2/c14-11-2-1-3-13(17)10(11)6-8-4-5-9(16)7-12(8)15/h1-5,7H,6,16-17H2.
What are the key properties of 2-[(4-amino-2-chlorophenyl)methyl]-3-chloroaniline?
2-[(4-amino-2-chlorophenyl)methyl]-3-chloroaniline has a molecular weight of 267.16 g/mol, XLogP of 3.75, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-2-chlorophenyl)methyl]-3-chloroaniline is sourced from PubChem (CID 176902193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).