N-[(3-bromo-5-fluorophenyl)methyl]-3-chloro-N-propan-2-ylpropan-1-amine

C13H18BrClFN — CID 79708461

IUPACN-[(3-bromo-5-fluorophenyl)methyl]-3-chloro-N-propan-2-ylpropan-1-amine
SMILESCC(C)N(CCCCl)Cc1cc(F)cc(Br)c1
InChIInChI=1S/C13H18BrClFN/c1-10(2)17(5-3-4-15)9-11-6-12(14)8-13(16)7-11/h6-8,10H,3-5,9H2,1-2H3
InChIKeyWTNQEUIIXWKEDU-UHFFFAOYSA-N
MW322.65 g/mol
LogP4.43
Rot. Bonds6

About N-[(3-bromo-5-fluorophenyl)methyl]-3-chloro-N-propan-2-ylpropan-1-amine

N-[(3-bromo-5-fluorophenyl)methyl]-3-chloro-N-propan-2-ylpropan-1-amine (PubChem CID 79708461) has the molecular formula C13H18BrClFN and a molecular weight of 322.65 g/mol. Its IUPAC name is N-[(3-bromo-5-fluorophenyl)methyl]-3-chloro-N-propan-2-ylpropan-1-amine.

Molecular Properties

Compound NameN-[(3-bromo-5-fluorophenyl)methyl]-3-chloro-N-propan-2-ylpropan-1-amine
PubChem CID79708461
Molecular FormulaC13H18BrClFN
Molecular Weight322.65 g/mol
Exact Mass321.03
IUPAC NameN-[(3-bromo-5-fluorophenyl)methyl]-3-chloro-N-propan-2-ylpropan-1-amine
SMILESCC(C)N(CCCCl)Cc1cc(F)cc(Br)c1
InChIInChI=1S/C13H18BrClFN/c1-10(2)17(5-3-4-15)9-11-6-12(14)8-13(16)7-11/h6-8,10H,3-5,9H2,1-2H3
InChIKeyWTNQEUIIXWKEDU-UHFFFAOYSA-N
XLogP4.43
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.65
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N'-[(3,5-difluorophenyl)methyl]-N'-propan-2-ylpropane-1,3-diamine
CID 105402796
2-[(3-bromo-5-fluorophenyl)methyl-propan-2-ylamino]ethanethioamide
CID 79706319
N-[(3-bromo-5-fluorophenyl)methyl]-1-methoxy-N-(2-methoxyethyl)propan-2-amine
CID 79673320
3-chloro-N-[(2-chloro-4-fluorophenyl)methyl]-N-propan-2-ylpropan-1-amine
CID 55183128
2-bromo-N-[(3-bromo-5-fluorophenyl)methyl]-N-methylpropan-1-amine
CID 80666711
3-chloro-N-[(4-iodophenyl)methyl]-N-propan-2-ylpropan-1-amine
CID 65491139
N'-[(3-bromo-5-fluorophenyl)methyl]-N,N-dimethyl-N'-(2-methylpropyl)ethane-1,2-diamine
CID 79706916
3-chloro-N-[(5-methyl-3-pyridinyl)methyl]-N-propan-2-ylpropan-1-amine
CID 102878809
N'-[(3-bromo-5-fluorophenyl)methyl]-N'-methylethane-1,2-diamine
CID 79706521
N-(2-chloroethyl)-N-[(3,5-difluorophenyl)methyl]pentan-3-amine
CID 105408917
N-[(3-bromo-5-fluorophenyl)methyl]-N-methylpentan-3-amine
CID 79706560
2-[(3-bromo-5-fluorophenyl)methyl-propylamino]ethanol
CID 79673319

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-5-fluorophenyl)methyl]-3-chloro-N-propan-2-ylpropan-1-amine?
The IUPAC name of N-[(3-bromo-5-fluorophenyl)methyl]-3-chloro-N-propan-2-ylpropan-1-amine (CID 79708461) is N-[(3-bromo-5-fluorophenyl)methyl]-3-chloro-N-propan-2-ylpropan-1-amine.
What is the SMILES notation for N-[(3-bromo-5-fluorophenyl)methyl]-3-chloro-N-propan-2-ylpropan-1-amine?
The canonical SMILES for N-[(3-bromo-5-fluorophenyl)methyl]-3-chloro-N-propan-2-ylpropan-1-amine is CC(C)N(CCCCl)Cc1cc(F)cc(Br)c1.
What is the InChIKey of N-[(3-bromo-5-fluorophenyl)methyl]-3-chloro-N-propan-2-ylpropan-1-amine?
The InChIKey is WTNQEUIIXWKEDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrClFN/c1-10(2)17(5-3-4-15)9-11-6-12(14)8-13(16)7-11/h6-8,10H,3-5,9H2,1-2H3.
What are the key properties of N-[(3-bromo-5-fluorophenyl)methyl]-3-chloro-N-propan-2-ylpropan-1-amine?
N-[(3-bromo-5-fluorophenyl)methyl]-3-chloro-N-propan-2-ylpropan-1-amine has a molecular weight of 322.65 g/mol, XLogP of 4.43, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-5-fluorophenyl)methyl]-3-chloro-N-propan-2-ylpropan-1-amine is sourced from PubChem (CID 79708461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).