2-amino-5-[(1S)-1,2-diaminoethyl]benzonitrile

C9H12N4 — CID 66516116

IUPAC2-amino-5-[(1S)-1,2-diaminoethyl]benzonitrile
SMILESN#Cc1cc([C@H](N)CN)ccc1N
InChIInChI=1S/C9H12N4/c10-4-7-3-6(9(13)5-11)1-2-8(7)12/h1-3,9H,5,11-13H2/t9-/m1/s1
InChIKeyDQJWEDBSXUEHID-SECBINFHSA-N
MW176.22 g/mol
LogP0.10
Rot. Bonds2

About 2-amino-5-[(1S)-1,2-diaminoethyl]benzonitrile

2-amino-5-[(1S)-1,2-diaminoethyl]benzonitrile (PubChem CID 66516116) has the molecular formula C9H12N4 and a molecular weight of 176.22 g/mol. Its IUPAC name is 2-amino-5-[(1S)-1,2-diaminoethyl]benzonitrile.

Molecular Properties

Compound Name2-amino-5-[(1S)-1,2-diaminoethyl]benzonitrile
PubChem CID66516116
Molecular FormulaC9H12N4
Molecular Weight176.22 g/mol
Exact Mass176.11
IUPAC Name2-amino-5-[(1S)-1,2-diaminoethyl]benzonitrile
SMILESN#Cc1cc([C@H](N)CN)ccc1N
InChIInChI=1S/C9H12N4/c10-4-7-3-6(9(13)5-11)1-2-8(7)12/h1-3,9H,5,11-13H2/t9-/m1/s1
InChIKeyDQJWEDBSXUEHID-SECBINFHSA-N
XLogP0.10
TPSA101.85 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.22
LogP ≤ 50.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[(1S)-1,2-diaminoethyl]benzonitrile?
The IUPAC name of 2-amino-5-[(1S)-1,2-diaminoethyl]benzonitrile (CID 66516116) is 2-amino-5-[(1S)-1,2-diaminoethyl]benzonitrile.
What is the SMILES notation for 2-amino-5-[(1S)-1,2-diaminoethyl]benzonitrile?
The canonical SMILES for 2-amino-5-[(1S)-1,2-diaminoethyl]benzonitrile is N#Cc1cc([C@H](N)CN)ccc1N.
What is the InChIKey of 2-amino-5-[(1S)-1,2-diaminoethyl]benzonitrile?
The InChIKey is DQJWEDBSXUEHID-SECBINFHSA-N. The full InChI is InChI=1S/C9H12N4/c10-4-7-3-6(9(13)5-11)1-2-8(7)12/h1-3,9H,5,11-13H2/t9-/m1/s1.
What are the key properties of 2-amino-5-[(1S)-1,2-diaminoethyl]benzonitrile?
2-amino-5-[(1S)-1,2-diaminoethyl]benzonitrile has a molecular weight of 176.22 g/mol, XLogP of 0.10, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[(1S)-1,2-diaminoethyl]benzonitrile is sourced from PubChem (CID 66516116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).