2-[[5-(4-chlorophenyl)furan-2-yl]methylamino]acetonitrile;hydrochloride

C13H12Cl2N2O — CID 17332098

IUPAC2-[[5-(4-chlorophenyl)furan-2-yl]methylamino]acetonitrile;hydrochloride
SMILESCl.N#CCNCc1ccc(-c2ccc(Cl)cc2)o1
InChIInChI=1S/C13H11ClN2O.ClH/c14-11-3-1-10(2-4-11)13-6-5-12(17-13)9-16-8-7-15;/h1-6,16H,8-9H2;1H
InChIKeyKXNUHSQUHCZIBG-UHFFFAOYSA-N
MW283.16 g/mol
LogP3.63
Rot. Bonds4

About 2-[[5-(4-chlorophenyl)furan-2-yl]methylamino]acetonitrile;hydrochloride

2-[[5-(4-chlorophenyl)furan-2-yl]methylamino]acetonitrile;hydrochloride (PubChem CID 17332098) has the molecular formula C13H12Cl2N2O and a molecular weight of 283.16 g/mol. Its IUPAC name is 2-[[5-(4-chlorophenyl)furan-2-yl]methylamino]acetonitrile;hydrochloride.

Molecular Properties

Compound Name2-[[5-(4-chlorophenyl)furan-2-yl]methylamino]acetonitrile;hydrochloride
PubChem CID17332098
Molecular FormulaC13H12Cl2N2O
Molecular Weight283.16 g/mol
Exact Mass282.03
IUPAC Name2-[[5-(4-chlorophenyl)furan-2-yl]methylamino]acetonitrile;hydrochloride
SMILESCl.N#CCNCc1ccc(-c2ccc(Cl)cc2)o1
InChIInChI=1S/C13H11ClN2O.ClH/c14-11-3-1-10(2-4-11)13-6-5-12(17-13)9-16-8-7-15;/h1-6,16H,8-9H2;1H
InChIKeyKXNUHSQUHCZIBG-UHFFFAOYSA-N
XLogP3.63
TPSA48.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.16
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methylamino]acetonitrile
CID 4724597
2-[2-[[5-(4-chlorophenyl)furan-2-yl]methylamino]ethylamino]ethanol;dihydrochloride
CID 17332097
N-[[5-(4-chlorophenyl)furan-2-yl]methyl]-1-pyridin-4-ylmethanamine;hydrochloride
CID 17332089
N-[[5-(4-chlorophenyl)furan-2-yl]methyl]-2-methylaniline
CID 91674302
N-[[5-(4-bromophenyl)furan-2-yl]methyl]-2-(4-chlorophenyl)ethanamine;hydrochloride
CID 17208659
1-[5-(4-chlorophenyl)furan-2-yl]-N,N-dimethylmethanamine;hydrochloride
CID 131862742
N-[[5-(4-chlorophenyl)furan-2-yl]methyl]-2,4-dimethylaniline
CID 91674289
2-(4-chlorophenyl)-5-propylfuran
CID 91550346
N-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl]-2-methylpropan-1-amine;hydrochloride
CID 17333094
2-[[5-(4-chlorophenyl)furan-2-yl]methylamino]butan-1-ol
CID 4723603
N-[[5-(3,5-dichlorophenyl)furan-2-yl]methyl]propan-1-amine;hydrochloride
CID 17332122
N-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl]-1-(4-methoxyphenyl)methanamine;hydrochloride
CID 17333127

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-chlorophenyl)furan-2-yl]methylamino]acetonitrile;hydrochloride?
The IUPAC name of 2-[[5-(4-chlorophenyl)furan-2-yl]methylamino]acetonitrile;hydrochloride (CID 17332098) is 2-[[5-(4-chlorophenyl)furan-2-yl]methylamino]acetonitrile;hydrochloride.
What is the SMILES notation for 2-[[5-(4-chlorophenyl)furan-2-yl]methylamino]acetonitrile;hydrochloride?
The canonical SMILES for 2-[[5-(4-chlorophenyl)furan-2-yl]methylamino]acetonitrile;hydrochloride is Cl.N#CCNCc1ccc(-c2ccc(Cl)cc2)o1.
What is the InChIKey of 2-[[5-(4-chlorophenyl)furan-2-yl]methylamino]acetonitrile;hydrochloride?
The InChIKey is KXNUHSQUHCZIBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN2O.ClH/c14-11-3-1-10(2-4-11)13-6-5-12(17-13)9-16-8-7-15;/h1-6,16H,8-9H2;1H.
What are the key properties of 2-[[5-(4-chlorophenyl)furan-2-yl]methylamino]acetonitrile;hydrochloride?
2-[[5-(4-chlorophenyl)furan-2-yl]methylamino]acetonitrile;hydrochloride has a molecular weight of 283.16 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-chlorophenyl)furan-2-yl]methylamino]acetonitrile;hydrochloride is sourced from PubChem (CID 17332098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).