4-[3-aminopropyl(benzyl)amino]naphthalene-1-carbonitrile

C21H21N3 — CID 114088701

IUPAC4-[3-aminopropyl(benzyl)amino]naphthalene-1-carbonitrile
SMILESN#Cc1ccc(N(CCCN)Cc2ccccc2)c2ccccc12
InChIInChI=1S/C21H21N3/c22-13-6-14-24(16-17-7-2-1-3-8-17)21-12-11-18(15-23)19-9-4-5-10-20(19)21/h1-5,7-12H,6,13-14,16,22H2
InChIKeyWRHXDNGUCGRAEF-UHFFFAOYSA-N
MW315.42 g/mol
LogP4.07
Rot. Bonds6

About 4-[3-aminopropyl(benzyl)amino]naphthalene-1-carbonitrile

4-[3-aminopropyl(benzyl)amino]naphthalene-1-carbonitrile (PubChem CID 114088701) has the molecular formula C21H21N3 and a molecular weight of 315.42 g/mol. Its IUPAC name is 4-[3-aminopropyl(benzyl)amino]naphthalene-1-carbonitrile.

Molecular Properties

Compound Name4-[3-aminopropyl(benzyl)amino]naphthalene-1-carbonitrile
PubChem CID114088701
Molecular FormulaC21H21N3
Molecular Weight315.42 g/mol
Exact Mass315.17
IUPAC Name4-[3-aminopropyl(benzyl)amino]naphthalene-1-carbonitrile
SMILESN#Cc1ccc(N(CCCN)Cc2ccccc2)c2ccccc12
InChIInChI=1S/C21H21N3/c22-13-6-14-24(16-17-7-2-1-3-8-17)21-12-11-18(15-23)19-9-4-5-10-20(19)21/h1-5,7-12H,6,13-14,16,22H2
InChIKeyWRHXDNGUCGRAEF-UHFFFAOYSA-N
XLogP4.07
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-aminopropyl(benzyl)amino]-5-fluorobenzonitrile
CID 107368100
N'-benzyl-N'-(2-chlorophenyl)propane-1,3-diamine
CID 28770789
5-[3-aminopropyl(benzyl)amino]pyrazine-2-carbonitrile
CID 107368193
2-(dibenzylamino)benzonitrile
CID 83779732
N'-acridin-1-yl-N'-benzylpentane-1,5-diamine
CID 174887657
4-[2-aminoethyl(benzyl)amino]-3-bromobenzonitrile
CID 106511699
4-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]naphthalene-1-carbonitrile
CID 11437836
2-[benzyl(2-hydroxyethyl)amino]-4-bromobenzonitrile
CID 114901754
4-[prop-2-enyl(2,2,2-trifluoroethyl)amino]naphthalene-1-carbonitrile
CID 11437739
N'-benzyl-N'-(5-fluoropyrimidin-2-yl)propane-1,3-diamine
CID 107368571
4-[3-aminopropyl(benzyl)amino]-5-chloro-1H-pyridazin-6-one
CID 107368526
3-amino-4-[benzyl(propyl)amino]benzonitrile
CID 43587707

Frequently Asked Questions

What is the IUPAC name of 4-[3-aminopropyl(benzyl)amino]naphthalene-1-carbonitrile?
The IUPAC name of 4-[3-aminopropyl(benzyl)amino]naphthalene-1-carbonitrile (CID 114088701) is 4-[3-aminopropyl(benzyl)amino]naphthalene-1-carbonitrile.
What is the SMILES notation for 4-[3-aminopropyl(benzyl)amino]naphthalene-1-carbonitrile?
The canonical SMILES for 4-[3-aminopropyl(benzyl)amino]naphthalene-1-carbonitrile is N#Cc1ccc(N(CCCN)Cc2ccccc2)c2ccccc12.
What is the InChIKey of 4-[3-aminopropyl(benzyl)amino]naphthalene-1-carbonitrile?
The InChIKey is WRHXDNGUCGRAEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3/c22-13-6-14-24(16-17-7-2-1-3-8-17)21-12-11-18(15-23)19-9-4-5-10-20(19)21/h1-5,7-12H,6,13-14,16,22H2.
What are the key properties of 4-[3-aminopropyl(benzyl)amino]naphthalene-1-carbonitrile?
4-[3-aminopropyl(benzyl)amino]naphthalene-1-carbonitrile has a molecular weight of 315.42 g/mol, XLogP of 4.07, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-aminopropyl(benzyl)amino]naphthalene-1-carbonitrile is sourced from PubChem (CID 114088701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).