(3S)-3-amino-3-(2-amino-4-bromophenyl)propanenitrile

C9H10BrN3 — CID 130634465

IUPAC(3S)-3-amino-3-(2-amino-4-bromophenyl)propanenitrile
SMILESN#CC[C@H](N)c1ccc(Br)cc1N
InChIInChI=1S/C9H10BrN3/c10-6-1-2-7(9(13)5-6)8(12)3-4-11/h1-2,5,8H,3,12-13H2/t8-/m0/s1
InChIKeyPVXJSGORAQCMBL-QMMMGPOBSA-N
MW240.10 g/mol
LogP1.94
Rot. Bonds2

About (3S)-3-amino-3-(2-amino-4-bromophenyl)propanenitrile

(3S)-3-amino-3-(2-amino-4-bromophenyl)propanenitrile (PubChem CID 130634465) has the molecular formula C9H10BrN3 and a molecular weight of 240.10 g/mol. Its IUPAC name is (3S)-3-amino-3-(2-amino-4-bromophenyl)propanenitrile.

Molecular Properties

Compound Name(3S)-3-amino-3-(2-amino-4-bromophenyl)propanenitrile
PubChem CID130634465
Molecular FormulaC9H10BrN3
Molecular Weight240.10 g/mol
Exact Mass239.01
IUPAC Name(3S)-3-amino-3-(2-amino-4-bromophenyl)propanenitrile
SMILESN#CC[C@H](N)c1ccc(Br)cc1N
InChIInChI=1S/C9H10BrN3/c10-6-1-2-7(9(13)5-6)8(12)3-4-11/h1-2,5,8H,3,12-13H2/t8-/m0/s1
InChIKeyPVXJSGORAQCMBL-QMMMGPOBSA-N
XLogP1.94
TPSA75.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.10
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-amino-3-(5-bromo-2-iodophenyl)propanenitrile
CID 131218502
(3S)-3-amino-3-(5-bromo-2-fluorophenyl)propanenitrile
CID 130969387
(3S)-3-amino-3-(4-bromo-2-methoxyphenyl)propanenitrile
CID 130749960
(3R)-3-amino-3-(5-bromo-2-ethoxyphenyl)propanenitrile;hydrochloride
CID 171260462
(3R)-3-amino-3-(2-amino-3,5-dibromophenyl)propanenitrile;hydrochloride
CID 171260301
2-(1-amino-2-methoxyethyl)-5-bromoaniline
CID 130043001
(3R)-3-amino-3-[5-bromo-2-(trifluoromethoxy)phenyl]propanenitrile;hydrochloride
CID 171260499
(3R)-3-amino-3-(4-bromophenyl)propanenitrile;hydrochloride
CID 162344433
(3R)-3-amino-3-(2-amino-5-chlorophenyl)propanenitrile
CID 130713953
(3R)-3-amino-3-(2-amino-5-chlorophenyl)propanenitrile;hydrochloride
CID 171260647
3-amino-3-(2-bromo-5-iodophenyl)propanenitrile
CID 130000376
(3S)-3-amino-3-(5-bromo-2-chloro-3-pyridinyl)propanenitrile
CID 130740097

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-3-(2-amino-4-bromophenyl)propanenitrile?
The IUPAC name of (3S)-3-amino-3-(2-amino-4-bromophenyl)propanenitrile (CID 130634465) is (3S)-3-amino-3-(2-amino-4-bromophenyl)propanenitrile.
What is the SMILES notation for (3S)-3-amino-3-(2-amino-4-bromophenyl)propanenitrile?
The canonical SMILES for (3S)-3-amino-3-(2-amino-4-bromophenyl)propanenitrile is N#CC[C@H](N)c1ccc(Br)cc1N.
What is the InChIKey of (3S)-3-amino-3-(2-amino-4-bromophenyl)propanenitrile?
The InChIKey is PVXJSGORAQCMBL-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H10BrN3/c10-6-1-2-7(9(13)5-6)8(12)3-4-11/h1-2,5,8H,3,12-13H2/t8-/m0/s1.
What are the key properties of (3S)-3-amino-3-(2-amino-4-bromophenyl)propanenitrile?
(3S)-3-amino-3-(2-amino-4-bromophenyl)propanenitrile has a molecular weight of 240.10 g/mol, XLogP of 1.94, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-3-(2-amino-4-bromophenyl)propanenitrile is sourced from PubChem (CID 130634465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).