4-bromo-2,3-dichloro-N-octylaniline

C14H20BrCl2N — CID 107787758

IUPAC4-bromo-2,3-dichloro-N-octylaniline
SMILESCCCCCCCCNc1ccc(Br)c(Cl)c1Cl
InChIInChI=1S/C14H20BrCl2N/c1-2-3-4-5-6-7-10-18-12-9-8-11(15)13(16)14(12)17/h8-9,18H,2-7,10H2,1H3
InChIKeyLNLYZUNFQKVXDB-UHFFFAOYSA-N
MW353.13 g/mol
LogP6.53
Rot. Bonds8

About 4-bromo-2,3-dichloro-N-octylaniline

4-bromo-2,3-dichloro-N-octylaniline (PubChem CID 107787758) has the molecular formula C14H20BrCl2N and a molecular weight of 353.13 g/mol. Its IUPAC name is 4-bromo-2,3-dichloro-N-octylaniline.

Molecular Properties

Compound Name4-bromo-2,3-dichloro-N-octylaniline
PubChem CID107787758
Molecular FormulaC14H20BrCl2N
Molecular Weight353.13 g/mol
Exact Mass351.02
IUPAC Name4-bromo-2,3-dichloro-N-octylaniline
SMILESCCCCCCCCNc1ccc(Br)c(Cl)c1Cl
InChIInChI=1S/C14H20BrCl2N/c1-2-3-4-5-6-7-10-18-12-9-8-11(15)13(16)14(12)17/h8-9,18H,2-7,10H2,1H3
InChIKeyLNLYZUNFQKVXDB-UHFFFAOYSA-N
XLogP6.53
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.13
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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
2-bromo-4-chloro-N-octylaniline
CID 81263323
2-bromo-4-chloro-N-decylaniline
CID 81271334
4-bromo-2,3-dichloro-N-octan-2-ylaniline
CID 107787672
2,5-dibromo-N-decylaniline
CID 63492917
2,5-dibromo-1-N,4-N-dihexylbenzene-1,4-diamine
CID 132917339
4-bromo-2,3-dichloro-N-[3-(2-methoxyethoxy)propyl]aniline
CID 107789122
1-N,2-N-di(nonyl)benzene-1,2-diamine
CID 141284626
1-(4-bromo-2,3-dichloroanilino)-3-hexoxypropan-2-ol
CID 107788952
4-(4-bromo-2,3-dichloroanilino)-N,N-dimethylbutanamide
CID 114001735
4-bromo-2,3-dichloro-N-(3-phenoxypropyl)aniline
CID 107789062
2,4-dichloro-N-decylaniline
CID 63489638

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2,3-dichloro-N-octylaniline?
The IUPAC name of 4-bromo-2,3-dichloro-N-octylaniline (CID 107787758) is 4-bromo-2,3-dichloro-N-octylaniline.
What is the SMILES notation for 4-bromo-2,3-dichloro-N-octylaniline?
The canonical SMILES for 4-bromo-2,3-dichloro-N-octylaniline is CCCCCCCCNc1ccc(Br)c(Cl)c1Cl.
What is the InChIKey of 4-bromo-2,3-dichloro-N-octylaniline?
The InChIKey is LNLYZUNFQKVXDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrCl2N/c1-2-3-4-5-6-7-10-18-12-9-8-11(15)13(16)14(12)17/h8-9,18H,2-7,10H2,1H3.
What are the key properties of 4-bromo-2,3-dichloro-N-octylaniline?
4-bromo-2,3-dichloro-N-octylaniline has a molecular weight of 353.13 g/mol, XLogP of 6.53, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2,3-dichloro-N-octylaniline is sourced from PubChem (CID 107787758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).