2-[(1R)-1,4-diaminobutyl]benzonitrile;hydrochloride

C11H16ClN3 — CID 171202040

IUPAC2-[(1R)-1,4-diaminobutyl]benzonitrile;hydrochloride
SMILESCl.N#Cc1ccccc1[C@H](N)CCCN
InChIInChI=1S/C11H15N3.ClH/c12-7-3-6-11(14)10-5-2-1-4-9(10)8-13;/h1-2,4-5,11H,3,6-7,12,14H2;1H/t11-;/m1./s1
InChIKeyATTXHCKICBJBIF-RFVHGSKJSA-N
MW225.72 g/mol
LogP1.72
Rot. Bonds4

About 2-[(1R)-1,4-diaminobutyl]benzonitrile;hydrochloride

2-[(1R)-1,4-diaminobutyl]benzonitrile;hydrochloride (PubChem CID 171202040) has the molecular formula C11H16ClN3 and a molecular weight of 225.72 g/mol. Its IUPAC name is 2-[(1R)-1,4-diaminobutyl]benzonitrile;hydrochloride.

Molecular Properties

Compound Name2-[(1R)-1,4-diaminobutyl]benzonitrile;hydrochloride
PubChem CID171202040
Molecular FormulaC11H16ClN3
Molecular Weight225.72 g/mol
Exact Mass225.10
IUPAC Name2-[(1R)-1,4-diaminobutyl]benzonitrile;hydrochloride
SMILESCl.N#Cc1ccccc1[C@H](N)CCCN
InChIInChI=1S/C11H15N3.ClH/c12-7-3-6-11(14)10-5-2-1-4-9(10)8-13;/h1-2,4-5,11H,3,6-7,12,14H2;1H/t11-;/m1./s1
InChIKeyATTXHCKICBJBIF-RFVHGSKJSA-N
XLogP1.72
TPSA75.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.72
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(1R)-1,3-diaminopropyl]benzonitrile
CID 131014593
2-[(1S)-1,3-diaminopropyl]benzonitrile
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CID 171221617
2-[(1R)-1-amino-2-fluoroethyl]benzonitrile;hydrochloride
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2-[(1S)-1-amino-4-methylpentyl]benzonitrile
CID 171221611
2-[(1S)-1-amino-2-cyanoethyl]benzonitrile;hydrochloride
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2-[(1R)-1-aminobut-3-enyl]benzonitrile;hydrochloride
CID 171202045
(1R)-1-(2-iodophenyl)butane-1,4-diamine
CID 171210506
(1S)-1-(2-methoxyphenyl)butane-1,4-diamine;hydrochloride
CID 171219977
4-[(1S)-1,4-diaminobutyl]benzonitrile;hydrochloride
CID 171217680
(1R)-1-(2-nitrophenyl)butane-1,4-diamine
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CID 22991713

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1,4-diaminobutyl]benzonitrile;hydrochloride?
The IUPAC name of 2-[(1R)-1,4-diaminobutyl]benzonitrile;hydrochloride (CID 171202040) is 2-[(1R)-1,4-diaminobutyl]benzonitrile;hydrochloride.
What is the SMILES notation for 2-[(1R)-1,4-diaminobutyl]benzonitrile;hydrochloride?
The canonical SMILES for 2-[(1R)-1,4-diaminobutyl]benzonitrile;hydrochloride is Cl.N#Cc1ccccc1[C@H](N)CCCN.
What is the InChIKey of 2-[(1R)-1,4-diaminobutyl]benzonitrile;hydrochloride?
The InChIKey is ATTXHCKICBJBIF-RFVHGSKJSA-N. The full InChI is InChI=1S/C11H15N3.ClH/c12-7-3-6-11(14)10-5-2-1-4-9(10)8-13;/h1-2,4-5,11H,3,6-7,12,14H2;1H/t11-;/m1./s1.
What are the key properties of 2-[(1R)-1,4-diaminobutyl]benzonitrile;hydrochloride?
2-[(1R)-1,4-diaminobutyl]benzonitrile;hydrochloride has a molecular weight of 225.72 g/mol, XLogP of 1.72, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1,4-diaminobutyl]benzonitrile;hydrochloride is sourced from PubChem (CID 171202040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).