4-bromo-2,3-dichloro-N-octan-2-ylaniline

C14H20BrCl2N — CID 107787672

IUPAC4-bromo-2,3-dichloro-N-octan-2-ylaniline
SMILESCCCCCCC(C)Nc1ccc(Br)c(Cl)c1Cl
InChIInChI=1S/C14H20BrCl2N/c1-3-4-5-6-7-10(2)18-12-9-8-11(15)13(16)14(12)17/h8-10,18H,3-7H2,1-2H3
InChIKeyNKDGKZATXKVLLK-UHFFFAOYSA-N
MW353.13 g/mol
LogP6.53
Rot. Bonds7

About 4-bromo-2,3-dichloro-N-octan-2-ylaniline

4-bromo-2,3-dichloro-N-octan-2-ylaniline (PubChem CID 107787672) has the molecular formula C14H20BrCl2N and a molecular weight of 353.13 g/mol. Its IUPAC name is 4-bromo-2,3-dichloro-N-octan-2-ylaniline.

Molecular Properties

Compound Name4-bromo-2,3-dichloro-N-octan-2-ylaniline
PubChem CID107787672
Molecular FormulaC14H20BrCl2N
Molecular Weight353.13 g/mol
Exact Mass351.02
IUPAC Name4-bromo-2,3-dichloro-N-octan-2-ylaniline
SMILESCCCCCCC(C)Nc1ccc(Br)c(Cl)c1Cl
InChIInChI=1S/C14H20BrCl2N/c1-3-4-5-6-7-10(2)18-12-9-8-11(15)13(16)14(12)17/h8-10,18H,3-7H2,1-2H3
InChIKeyNKDGKZATXKVLLK-UHFFFAOYSA-N
XLogP6.53
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
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-pentan-2-ylaniline
CID 107787687
2-bromo-5-chloro-N-octan-2-ylaniline
CID 81270708
2-bromo-N-nonan-2-ylaniline
CID 43129843
2-bromo-5-fluoro-N-octan-2-ylaniline
CID 107632967
4-bromo-2,3-dichloro-N-octylaniline
CID 107787758
2,4-dichloro-N-nonan-2-ylaniline
CID 55199008
4-(4-bromo-2,3-dichloroanilino)pentanoic acid
CID 114001638
2-bromo-4-fluoro-N-heptan-2-ylaniline
CID 43119311
4-bromo-2,3-dichloro-N-pentan-3-ylaniline
CID 107788059
4-bromo-2-fluoro-N-nonan-2-ylaniline
CID 63419505
3-bromo-4-(octan-2-ylamino)benzonitrile
CID 43722804
5-chloro-2-fluoro-N-nonan-2-ylaniline
CID 43381901

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2,3-dichloro-N-octan-2-ylaniline?
The IUPAC name of 4-bromo-2,3-dichloro-N-octan-2-ylaniline (CID 107787672) is 4-bromo-2,3-dichloro-N-octan-2-ylaniline.
What is the SMILES notation for 4-bromo-2,3-dichloro-N-octan-2-ylaniline?
The canonical SMILES for 4-bromo-2,3-dichloro-N-octan-2-ylaniline is CCCCCCC(C)Nc1ccc(Br)c(Cl)c1Cl.
What is the InChIKey of 4-bromo-2,3-dichloro-N-octan-2-ylaniline?
The InChIKey is NKDGKZATXKVLLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrCl2N/c1-3-4-5-6-7-10(2)18-12-9-8-11(15)13(16)14(12)17/h8-10,18H,3-7H2,1-2H3.
What are the key properties of 4-bromo-2,3-dichloro-N-octan-2-ylaniline?
4-bromo-2,3-dichloro-N-octan-2-ylaniline has a molecular weight of 353.13 g/mol, XLogP of 6.53, 7 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-octan-2-ylaniline is sourced from PubChem (CID 107787672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).