3-N-[(2-chloro-4-methylphenyl)methyl]-3-N-propylbenzene-1,3-diamine

C17H21ClN2 — CID 106864224

IUPAC3-N-[(2-chloro-4-methylphenyl)methyl]-3-N-propylbenzene-1,3-diamine
SMILESCCCN(Cc1ccc(C)cc1Cl)c1cccc(N)c1
InChIInChI=1S/C17H21ClN2/c1-3-9-20(16-6-4-5-15(19)11-16)12-14-8-7-13(2)10-17(14)18/h4-8,10-11H,3,9,12,19H2,1-2H3
InChIKeyUEBVGWYOSQSQFX-UHFFFAOYSA-N
MW288.82 g/mol
LogP4.65
Rot. Bonds5

About 3-N-[(2-chloro-4-methylphenyl)methyl]-3-N-propylbenzene-1,3-diamine

3-N-[(2-chloro-4-methylphenyl)methyl]-3-N-propylbenzene-1,3-diamine (PubChem CID 106864224) has the molecular formula C17H21ClN2 and a molecular weight of 288.82 g/mol. Its IUPAC name is 3-N-[(2-chloro-4-methylphenyl)methyl]-3-N-propylbenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-[(2-chloro-4-methylphenyl)methyl]-3-N-propylbenzene-1,3-diamine
PubChem CID106864224
Molecular FormulaC17H21ClN2
Molecular Weight288.82 g/mol
Exact Mass288.14
IUPAC Name3-N-[(2-chloro-4-methylphenyl)methyl]-3-N-propylbenzene-1,3-diamine
SMILESCCCN(Cc1ccc(C)cc1Cl)c1cccc(N)c1
InChIInChI=1S/C17H21ClN2/c1-3-9-20(16-6-4-5-15(19)11-16)12-14-8-7-13(2)10-17(14)18/h4-8,10-11H,3,9,12,19H2,1-2H3
InChIKeyUEBVGWYOSQSQFX-UHFFFAOYSA-N
XLogP4.65
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.82
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-N-[(3-methylphenyl)methyl]-3-N-propylbenzene-1,3-diamine
CID 63230562
3-N-ethyl-3-N-propylbenzene-1,3-diamine
CID 43268426
3-N-[(4-fluorophenyl)methyl]-3-N-propylbenzene-1,3-diamine
CID 55175554
3-N-propyl-3-N-(pyrimidin-2-ylmethyl)benzene-1,3-diamine
CID 63230380
3-N-[(2,3-dichlorophenyl)methyl]-3-N-ethylbenzene-1,3-diamine
CID 107306757
3-[N-[(2-chloro-4-methylphenyl)methyl]anilino]propanenitrile
CID 106863435
3-[(3-amino-N-propylanilino)methyl]-2-fluorobenzonitrile
CID 107118550
3-[[(2-chloro-4-methylphenyl)methyl-propan-2-ylamino]methyl]aniline
CID 106864207
3-(3-amino-N-propylanilino)propane-1,2-diol
CID 82850677
CID 138691667
CID 138691667
4-N-[(4-chloro-2-fluorophenyl)methyl]-4-N-propylbenzene-1,4-diamine
CID 114850000
3-[[(2,4-dichlorophenyl)methyl-propylamino]methyl]aniline
CID 43459758

Frequently Asked Questions

What is the IUPAC name of 3-N-[(2-chloro-4-methylphenyl)methyl]-3-N-propylbenzene-1,3-diamine?
The IUPAC name of 3-N-[(2-chloro-4-methylphenyl)methyl]-3-N-propylbenzene-1,3-diamine (CID 106864224) is 3-N-[(2-chloro-4-methylphenyl)methyl]-3-N-propylbenzene-1,3-diamine.
What is the SMILES notation for 3-N-[(2-chloro-4-methylphenyl)methyl]-3-N-propylbenzene-1,3-diamine?
The canonical SMILES for 3-N-[(2-chloro-4-methylphenyl)methyl]-3-N-propylbenzene-1,3-diamine is CCCN(Cc1ccc(C)cc1Cl)c1cccc(N)c1.
What is the InChIKey of 3-N-[(2-chloro-4-methylphenyl)methyl]-3-N-propylbenzene-1,3-diamine?
The InChIKey is UEBVGWYOSQSQFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN2/c1-3-9-20(16-6-4-5-15(19)11-16)12-14-8-7-13(2)10-17(14)18/h4-8,10-11H,3,9,12,19H2,1-2H3.
What are the key properties of 3-N-[(2-chloro-4-methylphenyl)methyl]-3-N-propylbenzene-1,3-diamine?
3-N-[(2-chloro-4-methylphenyl)methyl]-3-N-propylbenzene-1,3-diamine has a molecular weight of 288.82 g/mol, XLogP of 4.65, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[(2-chloro-4-methylphenyl)methyl]-3-N-propylbenzene-1,3-diamine is sourced from PubChem (CID 106864224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).