2-[[2-amino-1-(4-chlorophenyl)butyl]-(cyanomethyl)amino]acetonitrile

C14H17ClN4 — CID 55015279

IUPAC2-[[2-amino-1-(4-chlorophenyl)butyl]-(cyanomethyl)amino]acetonitrile
SMILESCCC(N)C(c1ccc(Cl)cc1)N(CC#N)CC#N
InChIInChI=1S/C14H17ClN4/c1-2-13(18)14(19(9-7-16)10-8-17)11-3-5-12(15)6-4-11/h3-6,13-14H,2,9-10,18H2,1H3
InChIKeyJQSDJSREWMLDDA-UHFFFAOYSA-N
MW276.77 g/mol
LogP2.47
Rot. Bonds6

About 2-[[2-amino-1-(4-chlorophenyl)butyl]-(cyanomethyl)amino]acetonitrile

2-[[2-amino-1-(4-chlorophenyl)butyl]-(cyanomethyl)amino]acetonitrile (PubChem CID 55015279) has the molecular formula C14H17ClN4 and a molecular weight of 276.77 g/mol. Its IUPAC name is 2-[[2-amino-1-(4-chlorophenyl)butyl]-(cyanomethyl)amino]acetonitrile.

Molecular Properties

Compound Name2-[[2-amino-1-(4-chlorophenyl)butyl]-(cyanomethyl)amino]acetonitrile
PubChem CID55015279
Molecular FormulaC14H17ClN4
Molecular Weight276.77 g/mol
Exact Mass276.11
IUPAC Name2-[[2-amino-1-(4-chlorophenyl)butyl]-(cyanomethyl)amino]acetonitrile
SMILESCCC(N)C(c1ccc(Cl)cc1)N(CC#N)CC#N
InChIInChI=1S/C14H17ClN4/c1-2-13(18)14(19(9-7-16)10-8-17)11-3-5-12(15)6-4-11/h3-6,13-14H,2,9-10,18H2,1H3
InChIKeyJQSDJSREWMLDDA-UHFFFAOYSA-N
XLogP2.47
TPSA76.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.77
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(4-chlorophenyl)-1-N-(2-ethoxyethyl)-1-N-ethylbutane-1,2-diamine
CID 63696821
1-(4-chlorophenyl)-1-N-cyclopropyl-1-N-methylbutane-1,2-diamine
CID 55015474
3-[[2-amino-1-(4-bromophenyl)butyl]-ethylamino]propanenitrile
CID 55015549
1-(4-chlorophenyl)-1-N-(cyclopropylmethyl)-1-N-methylbutane-1,2-diamine
CID 55015238
2-(4-chlorophenyl)-4-(diethylamino)butanenitrile
CID 12550813
1-N-[1-(4-chlorophenyl)ethyl]-1-N-methyl-1-thiophen-2-ylbutane-1,2-diamine
CID 62978760
3-[[2-amino-1-(2-fluorophenyl)butyl]-ethylamino]propanenitrile
CID 55019174
1-N-[1-(4-chlorophenyl)ethyl]-1-N-methyl-1-thiophen-3-ylbutane-1,2-diamine
CID 62979632
2-[butyl(ethyl)amino]-2-(4-chlorophenyl)acetonitrile
CID 84756999
3-(4-chlorophenyl)-2-ethylbutanenitrile
CID 174281848
1-(4-chlorophenyl)-1-thiomorpholin-4-ylbutan-2-amine
CID 55015329
1-butylsulfanyl-1-(4-chlorophenyl)butan-2-amine
CID 55015354

Frequently Asked Questions

What is the IUPAC name of 2-[[2-amino-1-(4-chlorophenyl)butyl]-(cyanomethyl)amino]acetonitrile?
The IUPAC name of 2-[[2-amino-1-(4-chlorophenyl)butyl]-(cyanomethyl)amino]acetonitrile (CID 55015279) is 2-[[2-amino-1-(4-chlorophenyl)butyl]-(cyanomethyl)amino]acetonitrile.
What is the SMILES notation for 2-[[2-amino-1-(4-chlorophenyl)butyl]-(cyanomethyl)amino]acetonitrile?
The canonical SMILES for 2-[[2-amino-1-(4-chlorophenyl)butyl]-(cyanomethyl)amino]acetonitrile is CCC(N)C(c1ccc(Cl)cc1)N(CC#N)CC#N.
What is the InChIKey of 2-[[2-amino-1-(4-chlorophenyl)butyl]-(cyanomethyl)amino]acetonitrile?
The InChIKey is JQSDJSREWMLDDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN4/c1-2-13(18)14(19(9-7-16)10-8-17)11-3-5-12(15)6-4-11/h3-6,13-14H,2,9-10,18H2,1H3.
What are the key properties of 2-[[2-amino-1-(4-chlorophenyl)butyl]-(cyanomethyl)amino]acetonitrile?
2-[[2-amino-1-(4-chlorophenyl)butyl]-(cyanomethyl)amino]acetonitrile has a molecular weight of 276.77 g/mol, XLogP of 2.47, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-amino-1-(4-chlorophenyl)butyl]-(cyanomethyl)amino]acetonitrile is sourced from PubChem (CID 55015279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).