1-(2-amino-4-chlorophenyl)ethane-1,2-diamine

C8H12ClN3 — CID 55270734

IUPAC1-(2-amino-4-chlorophenyl)ethane-1,2-diamine
SMILESNCC(N)c1ccc(Cl)cc1N
InChIInChI=1S/C8H12ClN3/c9-5-1-2-6(7(11)3-5)8(12)4-10/h1-3,8H,4,10-12H2
InChIKeyQSBQKDJMOHKRIJ-UHFFFAOYSA-N
MW185.66 g/mol
LogP0.88
Rot. Bonds2

About 1-(2-amino-4-chlorophenyl)ethane-1,2-diamine

1-(2-amino-4-chlorophenyl)ethane-1,2-diamine (PubChem CID 55270734) has the molecular formula C8H12ClN3 and a molecular weight of 185.66 g/mol. Its IUPAC name is 1-(2-amino-4-chlorophenyl)ethane-1,2-diamine.

Molecular Properties

Compound Name1-(2-amino-4-chlorophenyl)ethane-1,2-diamine
PubChem CID55270734
Molecular FormulaC8H12ClN3
Molecular Weight185.66 g/mol
Exact Mass185.07
IUPAC Name1-(2-amino-4-chlorophenyl)ethane-1,2-diamine
SMILESNCC(N)c1ccc(Cl)cc1N
InChIInChI=1S/C8H12ClN3/c9-5-1-2-6(7(11)3-5)8(12)4-10/h1-3,8H,4,10-12H2
InChIKeyQSBQKDJMOHKRIJ-UHFFFAOYSA-N
XLogP0.88
TPSA78.06 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.66
LogP ≤ 50.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1R)-1-(4-chloro-2-fluorophenyl)ethane-1,2-diamine;hydrochloride
CID 171222464
5-chloro-2-(1,2-diaminoethyl)phenol
CID 55273354
4-chloro-2-[(1R)-1,2-diaminoethyl]phenol
CID 66516717
3-amino-1-(2-amino-4-chlorophenyl)propan-1-ol
CID 105453264
2-[amino(cyclopropyl)methyl]-5-chloroaniline
CID 55270347
2-[bis(methylsulfanyl)methyl]-5-chloroaniline
CID 13465657
(1S)-1-(4-amino-2-fluorophenyl)ethane-1,2-diamine
CID 55275012
(1R)-1-(2,4-dichlorophenyl)propane-1,3-diamine;hydrochloride
CID 171212529
(1S)-1-(2-bromo-4-chlorophenyl)butane-1,4-diamine;hydrochloride
CID 171223334
(1R)-1-(2-bromo-4-chlorophenyl)-3-fluoropropan-1-amine
CID 131362641
1-(2-chloro-4-fluorophenyl)ethane-1,2-diamine
CID 55270283
1-(2-amino-5-chloro-3-pyridinyl)ethane-1,2-diamine
CID 55273513

Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-4-chlorophenyl)ethane-1,2-diamine?
The IUPAC name of 1-(2-amino-4-chlorophenyl)ethane-1,2-diamine (CID 55270734) is 1-(2-amino-4-chlorophenyl)ethane-1,2-diamine.
What is the SMILES notation for 1-(2-amino-4-chlorophenyl)ethane-1,2-diamine?
The canonical SMILES for 1-(2-amino-4-chlorophenyl)ethane-1,2-diamine is NCC(N)c1ccc(Cl)cc1N.
What is the InChIKey of 1-(2-amino-4-chlorophenyl)ethane-1,2-diamine?
The InChIKey is QSBQKDJMOHKRIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12ClN3/c9-5-1-2-6(7(11)3-5)8(12)4-10/h1-3,8H,4,10-12H2.
What are the key properties of 1-(2-amino-4-chlorophenyl)ethane-1,2-diamine?
1-(2-amino-4-chlorophenyl)ethane-1,2-diamine has a molecular weight of 185.66 g/mol, XLogP of 0.88, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-4-chlorophenyl)ethane-1,2-diamine is sourced from PubChem (CID 55270734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).