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

C10H12BrCl2NO — CID 104589265

IUPAC4-bromo-2,3-dichloro-N-(3-methoxypropyl)aniline
SMILESCOCCCNc1ccc(Br)c(Cl)c1Cl
InChIInChI=1S/C10H12BrCl2NO/c1-15-6-2-5-14-8-4-3-7(11)9(12)10(8)13/h3-4,14H,2,5-6H2,1H3
InChIKeyYINRXMKSBBBYGW-UHFFFAOYSA-N
MW313.02 g/mol
LogP4.20
Rot. Bonds5

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

4-bromo-2,3-dichloro-N-(3-methoxypropyl)aniline (PubChem CID 104589265) has the molecular formula C10H12BrCl2NO and a molecular weight of 313.02 g/mol. Its IUPAC name is 4-bromo-2,3-dichloro-N-(3-methoxypropyl)aniline.

Molecular Properties

Compound Name4-bromo-2,3-dichloro-N-(3-methoxypropyl)aniline
PubChem CID104589265
Molecular FormulaC10H12BrCl2NO
Molecular Weight313.02 g/mol
Exact Mass310.95
IUPAC Name4-bromo-2,3-dichloro-N-(3-methoxypropyl)aniline
SMILESCOCCCNc1ccc(Br)c(Cl)c1Cl
InChIInChI=1S/C10H12BrCl2NO/c1-15-6-2-5-14-8-4-3-7(11)9(12)10(8)13/h3-4,14H,2,5-6H2,1H3
InChIKeyYINRXMKSBBBYGW-UHFFFAOYSA-N
XLogP4.20
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.02
LogP ≤ 54.20
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-(2-methoxyethoxy)propyl]aniline
CID 107789122
4-bromo-2,3-dichloro-N-(3-phenoxypropyl)aniline
CID 107789062
4-bromo-2,3-dichloro-N-octylaniline
CID 107787758
2-(4-bromo-2,3-dichloroanilino)-N-(3-methoxypropyl)propanamide
CID 107788878
4-bromo-2,3-dichloro-N-[2-(2-methylpropoxy)ethyl]aniline
CID 107788842
4-bromo-2,3-dichloro-N-[[4-(methoxymethyl)phenyl]methyl]aniline
CID 107787631
4-(4-bromo-2,3-dichloroanilino)-N,N-dimethylbutanamide
CID 114001735
2-bromo-N-(4-methoxybutyl)aniline
CID 115735649
4-bromo-N-but-3-ynyl-2,3-dichloroaniline
CID 107788934
4-bromo-2,3-dichloro-N-(2-phenylethyl)aniline
CID 114001623
3-bromo-2-(methoxymethyl)-N-(3-methoxypropyl)aniline
CID 61166782
N-(4-bromo-2,3-dichlorophenyl)-1-(3-methoxypropyl)-4-methylimidazol-2-amine
CID 107795879

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2,3-dichloro-N-(3-methoxypropyl)aniline?
The IUPAC name of 4-bromo-2,3-dichloro-N-(3-methoxypropyl)aniline (CID 104589265) is 4-bromo-2,3-dichloro-N-(3-methoxypropyl)aniline.
What is the SMILES notation for 4-bromo-2,3-dichloro-N-(3-methoxypropyl)aniline?
The canonical SMILES for 4-bromo-2,3-dichloro-N-(3-methoxypropyl)aniline is COCCCNc1ccc(Br)c(Cl)c1Cl.
What is the InChIKey of 4-bromo-2,3-dichloro-N-(3-methoxypropyl)aniline?
The InChIKey is YINRXMKSBBBYGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrCl2NO/c1-15-6-2-5-14-8-4-3-7(11)9(12)10(8)13/h3-4,14H,2,5-6H2,1H3.
What are the key properties of 4-bromo-2,3-dichloro-N-(3-methoxypropyl)aniline?
4-bromo-2,3-dichloro-N-(3-methoxypropyl)aniline has a molecular weight of 313.02 g/mol, XLogP of 4.20, 5 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-methoxypropyl)aniline is sourced from PubChem (CID 104589265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).