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

C11H16ClN3 — CID 171217680

IUPAC4-[(1S)-1,4-diaminobutyl]benzonitrile;hydrochloride
SMILESCl.N#Cc1ccc([C@@H](N)CCCN)cc1
InChIInChI=1S/C11H15N3.ClH/c12-7-1-2-11(14)10-5-3-9(8-13)4-6-10;/h3-6,11H,1-2,7,12,14H2;1H/t11-;/m0./s1
InChIKeyRJYWTMCQQLDLFI-MERQFXBCSA-N
MW225.72 g/mol
LogP1.72
Rot. Bonds4

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

4-[(1S)-1,4-diaminobutyl]benzonitrile;hydrochloride (PubChem CID 171217680) has the molecular formula C11H16ClN3 and a molecular weight of 225.72 g/mol. Its IUPAC name is 4-[(1S)-1,4-diaminobutyl]benzonitrile;hydrochloride.

Molecular Properties

Compound Name4-[(1S)-1,4-diaminobutyl]benzonitrile;hydrochloride
PubChem CID171217680
Molecular FormulaC11H16ClN3
Molecular Weight225.72 g/mol
Exact Mass225.10
IUPAC Name4-[(1S)-1,4-diaminobutyl]benzonitrile;hydrochloride
SMILESCl.N#Cc1ccc([C@@H](N)CCCN)cc1
InChIInChI=1S/C11H15N3.ClH/c12-7-1-2-11(14)10-5-3-9(8-13)4-6-10;/h3-6,11H,1-2,7,12,14H2;1H/t11-;/m0./s1
InChIKeyRJYWTMCQQLDLFI-MERQFXBCSA-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

4-[(1S)-1-amino-3-fluoropropyl]benzonitrile;hydrochloride
CID 171217694
4-[(1S)-1-amino-3-hydroxypropyl]benzonitrile;hydrochloride
CID 171217708
(1S)-1-(4-iodophenyl)butane-1,4-diamine;hydrochloride
CID 171222428
(1S)-1-(4-ethoxyphenyl)butane-1,4-diamine;hydrochloride
CID 171220228
4-[(1R)-1-amino-3,3-difluoropropyl]benzonitrile
CID 131626102
1-[4-(methylamino)phenyl]butane-1,4-diamine
CID 66819791
(1S)-1-[4-(trifluoromethyl)phenyl]butane-1,4-diamine
CID 171218575
4-(1-amino-2-trimethylsilylethyl)benzonitrile
CID 67325387
4-[(1S)-1-amino-3,3,3-trifluoropropyl]benzonitrile
CID 124518543
4-(1-amino-3,3,3-trifluoropropyl)benzonitrile
CID 122174182
2-[(1R)-1,4-diaminobutyl]benzonitrile;hydrochloride
CID 171202040
(1R)-1-(4-phenylmethoxyphenyl)butane-1,4-diamine;hydrochloride
CID 171211160

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1,4-diaminobutyl]benzonitrile;hydrochloride?
The IUPAC name of 4-[(1S)-1,4-diaminobutyl]benzonitrile;hydrochloride (CID 171217680) is 4-[(1S)-1,4-diaminobutyl]benzonitrile;hydrochloride.
What is the SMILES notation for 4-[(1S)-1,4-diaminobutyl]benzonitrile;hydrochloride?
The canonical SMILES for 4-[(1S)-1,4-diaminobutyl]benzonitrile;hydrochloride is Cl.N#Cc1ccc([C@@H](N)CCCN)cc1.
What is the InChIKey of 4-[(1S)-1,4-diaminobutyl]benzonitrile;hydrochloride?
The InChIKey is RJYWTMCQQLDLFI-MERQFXBCSA-N. The full InChI is InChI=1S/C11H15N3.ClH/c12-7-1-2-11(14)10-5-3-9(8-13)4-6-10;/h3-6,11H,1-2,7,12,14H2;1H/t11-;/m0./s1.
What are the key properties of 4-[(1S)-1,4-diaminobutyl]benzonitrile;hydrochloride?
4-[(1S)-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 4-[(1S)-1,4-diaminobutyl]benzonitrile;hydrochloride is sourced from PubChem (CID 171217680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).