N,N-dibenzylpropan-1-amine;3-methylbenzonitrile

C25H28N2 — CID 143178266

IUPACN,N-dibenzylpropan-1-amine;3-methylbenzonitrile
SMILESCCCN(Cc1ccccc1)Cc1ccccc1.Cc1cccc(C#N)c1
InChIInChI=1S/C17H21N.C8H7N/c1-2-13-18(14-16-9-5-3-6-10-16)15-17-11-7-4-8-12-17;1-7-3-2-4-8(5-7)6-9/h3-12H,2,13-15H2,1H3;2-5H,1H3
InChIKeyPMRIBQIIJUCYIM-UHFFFAOYSA-N
MW356.51 g/mol
LogP5.97
Rot. Bonds6

About N,N-dibenzylpropan-1-amine;3-methylbenzonitrile

N,N-dibenzylpropan-1-amine;3-methylbenzonitrile (PubChem CID 143178266) has the molecular formula C25H28N2 and a molecular weight of 356.51 g/mol. Its IUPAC name is N,N-dibenzylpropan-1-amine;3-methylbenzonitrile.

Molecular Properties

Compound NameN,N-dibenzylpropan-1-amine;3-methylbenzonitrile
PubChem CID143178266
Molecular FormulaC25H28N2
Molecular Weight356.51 g/mol
Exact Mass356.23
IUPAC NameN,N-dibenzylpropan-1-amine;3-methylbenzonitrile
SMILESCCCN(Cc1ccccc1)Cc1ccccc1.Cc1cccc(C#N)c1
InChIInChI=1S/C17H21N.C8H7N/c1-2-13-18(14-16-9-5-3-6-10-16)15-17-11-7-4-8-12-17;1-7-3-2-4-8(5-7)6-9/h3-12H,2,13-15H2,1H3;2-5H,1H3
InChIKeyPMRIBQIIJUCYIM-UHFFFAOYSA-N
XLogP5.97
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.51
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-[[benzyl-[2-(dimethylamino)ethyl]amino]methyl]benzonitrile
CID 20628499
3-[(dibenzylamino)methyl]benzonitrile
CID 39161516
N,N-dibenzylpropan-1-amine
CID 10840212
3-[[2-aminoethyl(benzyl)amino]methyl]benzonitrile
CID 106511326
2-[(3-cyanophenyl)methyl-propylamino]-N,N-dimethylacetamide
CID 54978960
N'-benzyl-N'-[(3-methylphenyl)methyl]ethane-1,2-diamine
CID 39357118
3-[[2-(dimethylamino)ethyl-ethylamino]methyl]benzonitrile
CID 170695975
ethane;2-ethylpyridine;3-methylbenzonitrile
CID 145128447
3-amino-4-[benzyl(propyl)amino]benzonitrile
CID 43587707
N,N-dipropylpropan-1-amine;toluene
CID 142167047
3-[[methyl(2-phenylethyl)amino]methyl]benzonitrile
CID 5253461
2-[(3-cyanophenyl)methyl-[2-(dimethylamino)ethyl]amino]acetic acid
CID 107425157

Frequently Asked Questions

What is the IUPAC name of N,N-dibenzylpropan-1-amine;3-methylbenzonitrile?
The IUPAC name of N,N-dibenzylpropan-1-amine;3-methylbenzonitrile (CID 143178266) is N,N-dibenzylpropan-1-amine;3-methylbenzonitrile.
What is the SMILES notation for N,N-dibenzylpropan-1-amine;3-methylbenzonitrile?
The canonical SMILES for N,N-dibenzylpropan-1-amine;3-methylbenzonitrile is CCCN(Cc1ccccc1)Cc1ccccc1.Cc1cccc(C#N)c1.
What is the InChIKey of N,N-dibenzylpropan-1-amine;3-methylbenzonitrile?
The InChIKey is PMRIBQIIJUCYIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N.C8H7N/c1-2-13-18(14-16-9-5-3-6-10-16)15-17-11-7-4-8-12-17;1-7-3-2-4-8(5-7)6-9/h3-12H,2,13-15H2,1H3;2-5H,1H3.
What are the key properties of N,N-dibenzylpropan-1-amine;3-methylbenzonitrile?
N,N-dibenzylpropan-1-amine;3-methylbenzonitrile has a molecular weight of 356.51 g/mol, XLogP of 5.97, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibenzylpropan-1-amine;3-methylbenzonitrile is sourced from PubChem (CID 143178266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).