4-bromo-2,3-dichloro-N-(3-phenoxypropyl)aniline

C15H14BrCl2NO — CID 107789062

IUPAC4-bromo-2,3-dichloro-N-(3-phenoxypropyl)aniline
SMILESClc1c(Br)ccc(NCCCOc2ccccc2)c1Cl
InChIInChI=1S/C15H14BrCl2NO/c16-12-7-8-13(15(18)14(12)17)19-9-4-10-20-11-5-2-1-3-6-11/h1-3,5-8,19H,4,9-10H2
InChIKeyLYVOAXSGGOFRAP-UHFFFAOYSA-N
MW375.09 g/mol
LogP5.64
Rot. Bonds6

About 4-bromo-2,3-dichloro-N-(3-phenoxypropyl)aniline

4-bromo-2,3-dichloro-N-(3-phenoxypropyl)aniline (PubChem CID 107789062) has the molecular formula C15H14BrCl2NO and a molecular weight of 375.09 g/mol. Its IUPAC name is 4-bromo-2,3-dichloro-N-(3-phenoxypropyl)aniline.

Molecular Properties

Compound Name4-bromo-2,3-dichloro-N-(3-phenoxypropyl)aniline
PubChem CID107789062
Molecular FormulaC15H14BrCl2NO
Molecular Weight375.09 g/mol
Exact Mass372.96
IUPAC Name4-bromo-2,3-dichloro-N-(3-phenoxypropyl)aniline
SMILESClc1c(Br)ccc(NCCCOc2ccccc2)c1Cl
InChIInChI=1S/C15H14BrCl2NO/c16-12-7-8-13(15(18)14(12)17)19-9-4-10-20-11-5-2-1-3-6-11/h1-3,5-8,19H,4,9-10H2
InChIKeyLYVOAXSGGOFRAP-UHFFFAOYSA-N
XLogP5.64
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.09
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

4-bromo-2,3-dichloro-N-(3-methoxypropyl)aniline
CID 104589265
5-bromo-2-fluoro-N-(3-phenoxypropyl)aniline
CID 63488219
2-fluoro-1-N-(3-phenoxypropyl)benzene-1,4-diamine
CID 62379839
5-chloro-2-(3-phenoxypropylamino)benzonitrile
CID 62492672
4-bromo-5-fluoro-1-N-(2-phenoxyethyl)benzene-1,2-diamine
CID 66110147
4-bromo-2,6-dichloro-N-(2-phenoxyethyl)aniline
CID 63487856
2-N,2-N-dimethyl-1-N-(3-phenoxypropyl)benzene-1,2-diamine
CID 106759609
3,5-dibromo-N-(3-phenoxypropyl)pyridin-2-amine
CID 113413693
5-bromo-4-fluoro-2-nitro-N-(2-phenoxyethyl)aniline
CID 116737071
5-bromo-2-(4-phenoxybutylamino)benzoic acid
CID 18803004
3-phenoxy-N-(3-phenoxypropyl)propan-1-amine;hydrochloride
CID 18793133
2-bromo-6-(2-phenoxyethylamino)benzonitrile
CID 114880862

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2,3-dichloro-N-(3-phenoxypropyl)aniline?
The IUPAC name of 4-bromo-2,3-dichloro-N-(3-phenoxypropyl)aniline (CID 107789062) is 4-bromo-2,3-dichloro-N-(3-phenoxypropyl)aniline.
What is the SMILES notation for 4-bromo-2,3-dichloro-N-(3-phenoxypropyl)aniline?
The canonical SMILES for 4-bromo-2,3-dichloro-N-(3-phenoxypropyl)aniline is Clc1c(Br)ccc(NCCCOc2ccccc2)c1Cl.
What is the InChIKey of 4-bromo-2,3-dichloro-N-(3-phenoxypropyl)aniline?
The InChIKey is LYVOAXSGGOFRAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrCl2NO/c16-12-7-8-13(15(18)14(12)17)19-9-4-10-20-11-5-2-1-3-6-11/h1-3,5-8,19H,4,9-10H2.
What are the key properties of 4-bromo-2,3-dichloro-N-(3-phenoxypropyl)aniline?
4-bromo-2,3-dichloro-N-(3-phenoxypropyl)aniline has a molecular weight of 375.09 g/mol, XLogP of 5.64, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2,3-dichloro-N-(3-phenoxypropyl)aniline is sourced from PubChem (CID 107789062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).