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

C16H18ClFN2 — CID 103038315

IUPAC2-N-[(3-chloro-4-fluorophenyl)methyl]-2-N-propylbenzene-1,2-diamine
SMILESCCCN(Cc1ccc(F)c(Cl)c1)c1ccccc1N
InChIInChI=1S/C16H18ClFN2/c1-2-9-20(16-6-4-3-5-15(16)19)11-12-7-8-14(18)13(17)10-12/h3-8,10H,2,9,11,19H2,1H3
InChIKeyFSQBZRNKBRGQKK-UHFFFAOYSA-N
MW292.79 g/mol
LogP4.48
Rot. Bonds5

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

2-N-[(3-chloro-4-fluorophenyl)methyl]-2-N-propylbenzene-1,2-diamine (PubChem CID 103038315) has the molecular formula C16H18ClFN2 and a molecular weight of 292.79 g/mol. Its IUPAC name is 2-N-[(3-chloro-4-fluorophenyl)methyl]-2-N-propylbenzene-1,2-diamine.

Molecular Properties

Compound Name2-N-[(3-chloro-4-fluorophenyl)methyl]-2-N-propylbenzene-1,2-diamine
PubChem CID103038315
Molecular FormulaC16H18ClFN2
Molecular Weight292.79 g/mol
Exact Mass292.11
IUPAC Name2-N-[(3-chloro-4-fluorophenyl)methyl]-2-N-propylbenzene-1,2-diamine
SMILESCCCN(Cc1ccc(F)c(Cl)c1)c1ccccc1N
InChIInChI=1S/C16H18ClFN2/c1-2-9-20(16-6-4-3-5-15(16)19)11-12-7-8-14(18)13(17)10-12/h3-8,10H,2,9,11,19H2,1H3
InChIKeyFSQBZRNKBRGQKK-UHFFFAOYSA-N
XLogP4.48
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.79
LogP ≤ 54.48
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

2-N-[(2,4-dichlorophenyl)methyl]-2-N-propylbenzene-1,2-diamine
CID 63533670
2-N-[(3-bromo-2,6-difluorophenyl)methyl]-2-N-propylbenzene-1,2-diamine
CID 106264357
2-N-[(2,3-dichlorophenyl)methyl]-2-N-propylbenzene-1,2-diamine
CID 107306759
3-N-[(3-chloro-4-fluorophenyl)methyl]-3-N-ethylbenzene-1,3-diamine
CID 103038313
4-N-[(4-chloro-3-fluorophenyl)methyl]-4-N-propylbenzene-1,4-diamine
CID 107882086
2-N-(3-fluoropropyl)-2-N-propylbenzene-1,2-diamine
CID 81106111
2-[(2-aminophenyl)methyl-propylamino]-6-fluorobenzonitrile
CID 60877231
2-N-nonyl-2-N-propylbenzene-1,2-diamine
CID 63532032
2-[(2-aminophenyl)methyl-propylamino]-5-chlorobenzonitrile
CID 62493361
2-(aminomethyl)-N-benzyl-3-fluoro-N-propylaniline
CID 79517983
4-chloro-5-fluoro-2-N-propyl-2-N-(2,2,2-trifluoroethyl)benzene-1,2-diamine
CID 114088984
2-(2-amino-N-propylanilino)acetonitrile
CID 63230761

Frequently Asked Questions

What is the IUPAC name of 2-N-[(3-chloro-4-fluorophenyl)methyl]-2-N-propylbenzene-1,2-diamine?
The IUPAC name of 2-N-[(3-chloro-4-fluorophenyl)methyl]-2-N-propylbenzene-1,2-diamine (CID 103038315) is 2-N-[(3-chloro-4-fluorophenyl)methyl]-2-N-propylbenzene-1,2-diamine.
What is the SMILES notation for 2-N-[(3-chloro-4-fluorophenyl)methyl]-2-N-propylbenzene-1,2-diamine?
The canonical SMILES for 2-N-[(3-chloro-4-fluorophenyl)methyl]-2-N-propylbenzene-1,2-diamine is CCCN(Cc1ccc(F)c(Cl)c1)c1ccccc1N.
What is the InChIKey of 2-N-[(3-chloro-4-fluorophenyl)methyl]-2-N-propylbenzene-1,2-diamine?
The InChIKey is FSQBZRNKBRGQKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClFN2/c1-2-9-20(16-6-4-3-5-15(16)19)11-12-7-8-14(18)13(17)10-12/h3-8,10H,2,9,11,19H2,1H3.
What are the key properties of 2-N-[(3-chloro-4-fluorophenyl)methyl]-2-N-propylbenzene-1,2-diamine?
2-N-[(3-chloro-4-fluorophenyl)methyl]-2-N-propylbenzene-1,2-diamine has a molecular weight of 292.79 g/mol, XLogP of 4.48, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(3-chloro-4-fluorophenyl)methyl]-2-N-propylbenzene-1,2-diamine is sourced from PubChem (CID 103038315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).