4-[[1-(3-chlorophenyl)propan-2-ylamino]methyl]benzonitrile

C17H17ClN2 — CID 43694814

IUPAC4-[[1-(3-chlorophenyl)propan-2-ylamino]methyl]benzonitrile
SMILESCC(Cc1cccc(Cl)c1)NCc1ccc(C#N)cc1
InChIInChI=1S/C17H17ClN2/c1-13(9-16-3-2-4-17(18)10-16)20-12-15-7-5-14(11-19)6-8-15/h2-8,10,13,20H,9,12H2,1H3
InChIKeyWXIZKRWEUWODKB-UHFFFAOYSA-N
MW284.79 g/mol
LogP3.93
Rot. Bonds5

About 4-[[1-(3-chlorophenyl)propan-2-ylamino]methyl]benzonitrile

4-[[1-(3-chlorophenyl)propan-2-ylamino]methyl]benzonitrile (PubChem CID 43694814) has the molecular formula C17H17ClN2 and a molecular weight of 284.79 g/mol. Its IUPAC name is 4-[[1-(3-chlorophenyl)propan-2-ylamino]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[1-(3-chlorophenyl)propan-2-ylamino]methyl]benzonitrile
PubChem CID43694814
Molecular FormulaC17H17ClN2
Molecular Weight284.79 g/mol
Exact Mass284.11
IUPAC Name4-[[1-(3-chlorophenyl)propan-2-ylamino]methyl]benzonitrile
SMILESCC(Cc1cccc(Cl)c1)NCc1ccc(C#N)cc1
InChIInChI=1S/C17H17ClN2/c1-13(9-16-3-2-4-17(18)10-16)20-12-15-7-5-14(11-19)6-8-15/h2-8,10,13,20H,9,12H2,1H3
InChIKeyWXIZKRWEUWODKB-UHFFFAOYSA-N
XLogP3.93
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.79
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-chlorophenyl)-N-(pyridin-4-ylmethyl)propan-2-amine
CID 43694798
1-(3-chlorophenyl)-N-[(4-nitrophenyl)methyl]propan-2-amine
CID 43694721
5-[[1-(3-chlorophenyl)propan-2-ylamino]methyl]thiophene-2-carbonitrile
CID 115675586
1-(3-chlorophenyl)-N-[(3,4,5-trifluorophenyl)methyl]propan-2-amine
CID 63050519
4-[[1-(2-methylphenyl)propan-2-ylamino]methyl]benzonitrile
CID 60943745
1-chloro-N-[(3-chlorophenyl)methyl]propan-2-amine
CID 65025963
1-(3-chlorophenyl)-N-[(5-methylthiophen-2-yl)methyl]propan-2-amine
CID 43694725
N-[(3-chlorophenyl)methyl]-1-thiophen-3-ylpropan-2-amine
CID 61222821
(2S)-2-N-[(3-chlorophenyl)methyl]propane-1,2-diamine
CID 104867783
3-(3-chlorophenyl)-2-[(3-cyanophenyl)methylamino]propanoic acid
CID 166226915
N-[(3-chlorophenyl)methyl]-1-methylsulfanylpropan-2-amine
CID 115639887
4-[(pent-4-yn-2-ylamino)methyl]benzonitrile
CID 115660257

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(3-chlorophenyl)propan-2-ylamino]methyl]benzonitrile?
The IUPAC name of 4-[[1-(3-chlorophenyl)propan-2-ylamino]methyl]benzonitrile (CID 43694814) is 4-[[1-(3-chlorophenyl)propan-2-ylamino]methyl]benzonitrile.
What is the SMILES notation for 4-[[1-(3-chlorophenyl)propan-2-ylamino]methyl]benzonitrile?
The canonical SMILES for 4-[[1-(3-chlorophenyl)propan-2-ylamino]methyl]benzonitrile is CC(Cc1cccc(Cl)c1)NCc1ccc(C#N)cc1.
What is the InChIKey of 4-[[1-(3-chlorophenyl)propan-2-ylamino]methyl]benzonitrile?
The InChIKey is WXIZKRWEUWODKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2/c1-13(9-16-3-2-4-17(18)10-16)20-12-15-7-5-14(11-19)6-8-15/h2-8,10,13,20H,9,12H2,1H3.
What are the key properties of 4-[[1-(3-chlorophenyl)propan-2-ylamino]methyl]benzonitrile?
4-[[1-(3-chlorophenyl)propan-2-ylamino]methyl]benzonitrile has a molecular weight of 284.79 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(3-chlorophenyl)propan-2-ylamino]methyl]benzonitrile is sourced from PubChem (CID 43694814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).