2-[N-(cyanomethyl)-4-[1-(propylamino)ethyl]anilino]acetonitrile

C15H20N4 — CID 43284110

IUPAC2-[N-(cyanomethyl)-4-[1-(propylamino)ethyl]anilino]acetonitrile
SMILESCCCNC(C)c1ccc(N(CC#N)CC#N)cc1
InChIInChI=1S/C15H20N4/c1-3-10-18-13(2)14-4-6-15(7-5-14)19(11-8-16)12-9-17/h4-7,13,18H,3,10-12H2,1-2H3
InChIKeyRUCIHVYOZDCDBE-UHFFFAOYSA-N
MW256.35 g/mol
LogP2.60
Rot. Bonds7

About 2-[N-(cyanomethyl)-4-[1-(propylamino)ethyl]anilino]acetonitrile

2-[N-(cyanomethyl)-4-[1-(propylamino)ethyl]anilino]acetonitrile (PubChem CID 43284110) has the molecular formula C15H20N4 and a molecular weight of 256.35 g/mol. Its IUPAC name is 2-[N-(cyanomethyl)-4-[1-(propylamino)ethyl]anilino]acetonitrile.

Molecular Properties

Compound Name2-[N-(cyanomethyl)-4-[1-(propylamino)ethyl]anilino]acetonitrile
PubChem CID43284110
Molecular FormulaC15H20N4
Molecular Weight256.35 g/mol
Exact Mass256.17
IUPAC Name2-[N-(cyanomethyl)-4-[1-(propylamino)ethyl]anilino]acetonitrile
SMILESCCCNC(C)c1ccc(N(CC#N)CC#N)cc1
InChIInChI=1S/C15H20N4/c1-3-10-18-13(2)14-4-6-15(7-5-14)19(11-8-16)12-9-17/h4-7,13,18H,3,10-12H2,1-2H3
InChIKeyRUCIHVYOZDCDBE-UHFFFAOYSA-N
XLogP2.60
TPSA62.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Related Compounds

N,N-bis(2-methoxyethyl)-4-[1-(propylamino)ethyl]aniline
CID 61418340
3-[1-[4-(dimethylamino)phenyl]ethylamino]propanenitrile
CID 43771530
N-methyl-N-pentyl-4-[1-(propylamino)ethyl]aniline
CID 43295026
N-[1-(4-ethylphenyl)ethyl]propan-1-amine
CID 43185208
N-ethyl-4-[1-(propylamino)ethyl]-N-(thiophen-2-ylmethyl)aniline
CID 61437034
N-[1-(4-propylphenyl)ethyl]propan-1-amine
CID 43185206
1,1-bis(cyanomethyl)-3-[4-[1-(ethylamino)ethyl]phenyl]urea
CID 61342198
N-(1-phenylethyl)propan-1-amine;hydrochloride
CID 16641251
N-butyl-N-ethyl-4-[1-(ethylamino)ethyl]aniline
CID 43284157
3-[1-(4-chlorophenyl)ethylamino]propanenitrile
CID 43183179
N,N-dipropyl-3-[1-(propylamino)ethyl]aniline
CID 79678790
N'-[1-[4-(dimethylamino)phenyl]ethyl]propane-1,3-diamine
CID 60893556

Frequently Asked Questions

What is the IUPAC name of 2-[N-(cyanomethyl)-4-[1-(propylamino)ethyl]anilino]acetonitrile?
The IUPAC name of 2-[N-(cyanomethyl)-4-[1-(propylamino)ethyl]anilino]acetonitrile (CID 43284110) is 2-[N-(cyanomethyl)-4-[1-(propylamino)ethyl]anilino]acetonitrile.
What is the SMILES notation for 2-[N-(cyanomethyl)-4-[1-(propylamino)ethyl]anilino]acetonitrile?
The canonical SMILES for 2-[N-(cyanomethyl)-4-[1-(propylamino)ethyl]anilino]acetonitrile is CCCNC(C)c1ccc(N(CC#N)CC#N)cc1.
What is the InChIKey of 2-[N-(cyanomethyl)-4-[1-(propylamino)ethyl]anilino]acetonitrile?
The InChIKey is RUCIHVYOZDCDBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4/c1-3-10-18-13(2)14-4-6-15(7-5-14)19(11-8-16)12-9-17/h4-7,13,18H,3,10-12H2,1-2H3.
What are the key properties of 2-[N-(cyanomethyl)-4-[1-(propylamino)ethyl]anilino]acetonitrile?
2-[N-(cyanomethyl)-4-[1-(propylamino)ethyl]anilino]acetonitrile has a molecular weight of 256.35 g/mol, XLogP of 2.60, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(cyanomethyl)-4-[1-(propylamino)ethyl]anilino]acetonitrile is sourced from PubChem (CID 43284110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).