4-bromo-1-N-[(4-fluoro-2-methylphenyl)methyl]-1-N-propylbenzene-1,2-diamine

C17H20BrFN2 — CID 121474614

IUPAC4-bromo-1-N-[(4-fluoro-2-methylphenyl)methyl]-1-N-propylbenzene-1,2-diamine
SMILESCCCN(Cc1ccc(F)cc1C)c1ccc(Br)cc1N
InChIInChI=1S/C17H20BrFN2/c1-3-8-21(17-7-5-14(18)10-16(17)20)11-13-4-6-15(19)9-12(13)2/h4-7,9-10H,3,8,11,20H2,1-2H3
InChIKeyMPWUJHQJRDIQOV-UHFFFAOYSA-N
MW351.26 g/mol
LogP4.90
Rot. Bonds5

About 4-bromo-1-N-[(4-fluoro-2-methylphenyl)methyl]-1-N-propylbenzene-1,2-diamine

4-bromo-1-N-[(4-fluoro-2-methylphenyl)methyl]-1-N-propylbenzene-1,2-diamine (PubChem CID 121474614) has the molecular formula C17H20BrFN2 and a molecular weight of 351.26 g/mol. Its IUPAC name is 4-bromo-1-N-[(4-fluoro-2-methylphenyl)methyl]-1-N-propylbenzene-1,2-diamine.

Molecular Properties

Compound Name4-bromo-1-N-[(4-fluoro-2-methylphenyl)methyl]-1-N-propylbenzene-1,2-diamine
PubChem CID121474614
Molecular FormulaC17H20BrFN2
Molecular Weight351.26 g/mol
Exact Mass350.08
IUPAC Name4-bromo-1-N-[(4-fluoro-2-methylphenyl)methyl]-1-N-propylbenzene-1,2-diamine
SMILESCCCN(Cc1ccc(F)cc1C)c1ccc(Br)cc1N
InChIInChI=1S/C17H20BrFN2/c1-3-8-21(17-7-5-14(18)10-16(17)20)11-13-4-6-15(19)9-12(13)2/h4-7,9-10H,3,8,11,20H2,1-2H3
InChIKeyMPWUJHQJRDIQOV-UHFFFAOYSA-N
XLogP4.90
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.26
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-N-[(4-fluoro-2-methylphenyl)methyl]-1-N-propylbenzene-1,2-diamine?
The IUPAC name of 4-bromo-1-N-[(4-fluoro-2-methylphenyl)methyl]-1-N-propylbenzene-1,2-diamine (CID 121474614) is 4-bromo-1-N-[(4-fluoro-2-methylphenyl)methyl]-1-N-propylbenzene-1,2-diamine.
What is the SMILES notation for 4-bromo-1-N-[(4-fluoro-2-methylphenyl)methyl]-1-N-propylbenzene-1,2-diamine?
The canonical SMILES for 4-bromo-1-N-[(4-fluoro-2-methylphenyl)methyl]-1-N-propylbenzene-1,2-diamine is CCCN(Cc1ccc(F)cc1C)c1ccc(Br)cc1N.
What is the InChIKey of 4-bromo-1-N-[(4-fluoro-2-methylphenyl)methyl]-1-N-propylbenzene-1,2-diamine?
The InChIKey is MPWUJHQJRDIQOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrFN2/c1-3-8-21(17-7-5-14(18)10-16(17)20)11-13-4-6-15(19)9-12(13)2/h4-7,9-10H,3,8,11,20H2,1-2H3.
What are the key properties of 4-bromo-1-N-[(4-fluoro-2-methylphenyl)methyl]-1-N-propylbenzene-1,2-diamine?
4-bromo-1-N-[(4-fluoro-2-methylphenyl)methyl]-1-N-propylbenzene-1,2-diamine has a molecular weight of 351.26 g/mol, XLogP of 4.90, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-N-[(4-fluoro-2-methylphenyl)methyl]-1-N-propylbenzene-1,2-diamine is sourced from PubChem (CID 121474614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).