(1S)-1-(4-amino-3-bromophenyl)ethane-1,2-diamine

C8H12BrN3 — CID 130674111

IUPAC(1S)-1-(4-amino-3-bromophenyl)ethane-1,2-diamine
SMILESNC[C@@H](N)c1ccc(N)c(Br)c1
InChIInChI=1S/C8H12BrN3/c9-6-3-5(8(12)4-10)1-2-7(6)11/h1-3,8H,4,10-12H2/t8-/m1/s1
InChIKeyCXTQZXHGRBKZQN-MRVPVSSYSA-N
MW230.11 g/mol
LogP0.99
Rot. Bonds2

About (1S)-1-(4-amino-3-bromophenyl)ethane-1,2-diamine

(1S)-1-(4-amino-3-bromophenyl)ethane-1,2-diamine (PubChem CID 130674111) has the molecular formula C8H12BrN3 and a molecular weight of 230.11 g/mol. Its IUPAC name is (1S)-1-(4-amino-3-bromophenyl)ethane-1,2-diamine.

Molecular Properties

Compound Name(1S)-1-(4-amino-3-bromophenyl)ethane-1,2-diamine
PubChem CID130674111
Molecular FormulaC8H12BrN3
Molecular Weight230.11 g/mol
Exact Mass229.02
IUPAC Name(1S)-1-(4-amino-3-bromophenyl)ethane-1,2-diamine
SMILESNC[C@@H](N)c1ccc(N)c(Br)c1
InChIInChI=1S/C8H12BrN3/c9-6-3-5(8(12)4-10)1-2-7(6)11/h1-3,8H,4,10-12H2/t8-/m1/s1
InChIKeyCXTQZXHGRBKZQN-MRVPVSSYSA-N
XLogP0.99
TPSA78.06 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.11
LogP ≤ 50.99
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

(2R)-2-amino-2-(4-amino-3-bromophenyl)ethanol
CID 131128793
(1S)-1-(3-bromo-4-methylphenyl)ethane-1,2-diamine;hydrochloride
CID 171203882
(1S)-1-(4-amino-3-chlorophenyl)ethane-1,2-diamine
CID 66516675
(1R)-1-(4-bromo-3-chlorophenyl)ethane-1,2-diamine
CID 130673316
2-bromo-4-[(1R)-1,2-diaminoethyl]benzonitrile
CID 130741286
(1S)-1-(4-bromo-3-fluorophenyl)ethane-1,2-diamine;hydrochloride
CID 171201771
4-(1-amino-2,2-dimethylpropyl)-2-bromoaniline
CID 130043041
(1S)-1-(3-amino-4-chlorophenyl)ethane-1,2-diamine
CID 66516677
1-(3-amino-4-chlorophenyl)ethane-1,2-diamine
CID 77130858
2-amino-5-[(1S)-1,2-diaminoethyl]benzonitrile
CID 66516116
5-[(1S)-1-aminopropyl]-2-bromoaniline
CID 130649492
(1R)-1-(3,5-dibromophenyl)ethane-1,2-diamine;hydrochloride
CID 171233543

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(4-amino-3-bromophenyl)ethane-1,2-diamine?
The IUPAC name of (1S)-1-(4-amino-3-bromophenyl)ethane-1,2-diamine (CID 130674111) is (1S)-1-(4-amino-3-bromophenyl)ethane-1,2-diamine.
What is the SMILES notation for (1S)-1-(4-amino-3-bromophenyl)ethane-1,2-diamine?
The canonical SMILES for (1S)-1-(4-amino-3-bromophenyl)ethane-1,2-diamine is NC[C@@H](N)c1ccc(N)c(Br)c1.
What is the InChIKey of (1S)-1-(4-amino-3-bromophenyl)ethane-1,2-diamine?
The InChIKey is CXTQZXHGRBKZQN-MRVPVSSYSA-N. The full InChI is InChI=1S/C8H12BrN3/c9-6-3-5(8(12)4-10)1-2-7(6)11/h1-3,8H,4,10-12H2/t8-/m1/s1.
What are the key properties of (1S)-1-(4-amino-3-bromophenyl)ethane-1,2-diamine?
(1S)-1-(4-amino-3-bromophenyl)ethane-1,2-diamine has a molecular weight of 230.11 g/mol, XLogP of 0.99, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(4-amino-3-bromophenyl)ethane-1,2-diamine is sourced from PubChem (CID 130674111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).