3-chloro-2-[(chloroamino)methyl]aniline

C7H8Cl2N2 — CID 57472377

IUPAC3-chloro-2-[(chloroamino)methyl]aniline
SMILESNc1cccc(Cl)c1CNCl
InChIInChI=1S/C7H8Cl2N2/c8-6-2-1-3-7(10)5(6)4-11-9/h1-3,11H,4,10H2
InChIKeySAQJWAPOTZMGEY-UHFFFAOYSA-N
MW191.06 g/mol
LogP2.17
Rot. Bonds2

About 3-chloro-2-[(chloroamino)methyl]aniline

3-chloro-2-[(chloroamino)methyl]aniline (PubChem CID 57472377) has the molecular formula C7H8Cl2N2 and a molecular weight of 191.06 g/mol. Its IUPAC name is 3-chloro-2-[(chloroamino)methyl]aniline.

Molecular Properties

Compound Name3-chloro-2-[(chloroamino)methyl]aniline
PubChem CID57472377
Molecular FormulaC7H8Cl2N2
Molecular Weight191.06 g/mol
Exact Mass190.01
IUPAC Name3-chloro-2-[(chloroamino)methyl]aniline
SMILESNc1cccc(Cl)c1CNCl
InChIInChI=1S/C7H8Cl2N2/c8-6-2-1-3-7(10)5(6)4-11-9/h1-3,11H,4,10H2
InChIKeySAQJWAPOTZMGEY-UHFFFAOYSA-N
XLogP2.17
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.06
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[(chloroamino)methyl]aniline?
The IUPAC name of 3-chloro-2-[(chloroamino)methyl]aniline (CID 57472377) is 3-chloro-2-[(chloroamino)methyl]aniline.
What is the SMILES notation for 3-chloro-2-[(chloroamino)methyl]aniline?
The canonical SMILES for 3-chloro-2-[(chloroamino)methyl]aniline is Nc1cccc(Cl)c1CNCl.
What is the InChIKey of 3-chloro-2-[(chloroamino)methyl]aniline?
The InChIKey is SAQJWAPOTZMGEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8Cl2N2/c8-6-2-1-3-7(10)5(6)4-11-9/h1-3,11H,4,10H2.
What are the key properties of 3-chloro-2-[(chloroamino)methyl]aniline?
3-chloro-2-[(chloroamino)methyl]aniline has a molecular weight of 191.06 g/mol, XLogP of 2.17, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[(chloroamino)methyl]aniline is sourced from PubChem (CID 57472377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).