2-[amino(chloromethyl)amino]aniline

C7H10ClN3 — CID 143088197

IUPAC2-[amino(chloromethyl)amino]aniline
SMILESNc1ccccc1N(N)CCl
InChIInChI=1S/C7H10ClN3/c8-5-11(10)7-4-2-1-3-6(7)9/h1-4H,5,9-10H2
InChIKeyCCPIJMOADQTFOB-UHFFFAOYSA-N
MW171.63 g/mol
LogP1.15
Rot. Bonds2

About 2-[amino(chloromethyl)amino]aniline

2-[amino(chloromethyl)amino]aniline (PubChem CID 143088197) has the molecular formula C7H10ClN3 and a molecular weight of 171.63 g/mol. Its IUPAC name is 2-[amino(chloromethyl)amino]aniline.

Molecular Properties

Compound Name2-[amino(chloromethyl)amino]aniline
PubChem CID143088197
Molecular FormulaC7H10ClN3
Molecular Weight171.63 g/mol
Exact Mass171.06
IUPAC Name2-[amino(chloromethyl)amino]aniline
SMILESNc1ccccc1N(N)CCl
InChIInChI=1S/C7H10ClN3/c8-5-11(10)7-4-2-1-3-6(7)9/h1-4H,5,9-10H2
InChIKeyCCPIJMOADQTFOB-UHFFFAOYSA-N
XLogP1.15
TPSA55.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.63
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[amino(chloromethyl)amino]aniline?
The IUPAC name of 2-[amino(chloromethyl)amino]aniline (CID 143088197) is 2-[amino(chloromethyl)amino]aniline.
What is the SMILES notation for 2-[amino(chloromethyl)amino]aniline?
The canonical SMILES for 2-[amino(chloromethyl)amino]aniline is Nc1ccccc1N(N)CCl.
What is the InChIKey of 2-[amino(chloromethyl)amino]aniline?
The InChIKey is CCPIJMOADQTFOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10ClN3/c8-5-11(10)7-4-2-1-3-6(7)9/h1-4H,5,9-10H2.
What are the key properties of 2-[amino(chloromethyl)amino]aniline?
2-[amino(chloromethyl)amino]aniline has a molecular weight of 171.63 g/mol, XLogP of 1.15, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[amino(chloromethyl)amino]aniline is sourced from PubChem (CID 143088197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).