4-bromo-3-chloro-N-(3-methyl-1-phenylbutyl)aniline

C17H19BrClN — CID 107618717

IUPAC4-bromo-3-chloro-N-(3-methyl-1-phenylbutyl)aniline
SMILESCC(C)CC(Nc1ccc(Br)c(Cl)c1)c1ccccc1
InChIInChI=1S/C17H19BrClN/c1-12(2)10-17(13-6-4-3-5-7-13)20-14-8-9-15(18)16(19)11-14/h3-9,11-12,17,20H,10H2,1-2H3
InChIKeyNWBCTTLJZFBYQH-UHFFFAOYSA-N
MW352.70 g/mol
LogP6.30
Rot. Bonds5

About 4-bromo-3-chloro-N-(3-methyl-1-phenylbutyl)aniline

4-bromo-3-chloro-N-(3-methyl-1-phenylbutyl)aniline (PubChem CID 107618717) has the molecular formula C17H19BrClN and a molecular weight of 352.70 g/mol. Its IUPAC name is 4-bromo-3-chloro-N-(3-methyl-1-phenylbutyl)aniline.

Molecular Properties

Compound Name4-bromo-3-chloro-N-(3-methyl-1-phenylbutyl)aniline
PubChem CID107618717
Molecular FormulaC17H19BrClN
Molecular Weight352.70 g/mol
Exact Mass351.04
IUPAC Name4-bromo-3-chloro-N-(3-methyl-1-phenylbutyl)aniline
SMILESCC(C)CC(Nc1ccc(Br)c(Cl)c1)c1ccccc1
InChIInChI=1S/C17H19BrClN/c1-12(2)10-17(13-6-4-3-5-7-13)20-14-8-9-15(18)16(19)11-14/h3-9,11-12,17,20H,10H2,1-2H3
InChIKeyNWBCTTLJZFBYQH-UHFFFAOYSA-N
XLogP6.30
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.70
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-(4-bromo-3-chlorophenyl)-3-[(1S)-3-methyl-1-phenylbutyl]thiourea
CID 100654365
2,4,6-trichloro-N-(3-methyl-1-phenylbutyl)aniline
CID 63425749
3-ethyl-N-(3-methyl-1-phenylbutyl)aniline
CID 43102819
3-bromo-5-methoxy-N-(3-methyl-1-phenylbutyl)aniline
CID 82860561
N-[4-[(3-methyl-1-phenylbutyl)amino]phenyl]acetamide
CID 43824761
N-[3-[(3-methyl-1-phenylbutyl)amino]phenyl]acetamide
CID 43824801
4-bromo-3-chloro-N-(2-methylpropyl)aniline
CID 83326794
2-bromo-6-fluoro-N-(3-methyl-1-phenylbutyl)aniline
CID 107598180
N-(4-bromo-3-chlorophenyl)-1-(3-ethoxyphenyl)ethane-1,2-diamine
CID 107619711
4-bromo-3-methoxy-N-(1-phenylpropyl)aniline
CID 82857891
4-bromo-3-chloro-N-[1-(2,4-dichlorophenyl)propyl]aniline
CID 107618733
4-bromo-3-chloro-N-[1-(2-methoxyphenyl)ethyl]aniline
CID 107618729

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-chloro-N-(3-methyl-1-phenylbutyl)aniline?
The IUPAC name of 4-bromo-3-chloro-N-(3-methyl-1-phenylbutyl)aniline (CID 107618717) is 4-bromo-3-chloro-N-(3-methyl-1-phenylbutyl)aniline.
What is the SMILES notation for 4-bromo-3-chloro-N-(3-methyl-1-phenylbutyl)aniline?
The canonical SMILES for 4-bromo-3-chloro-N-(3-methyl-1-phenylbutyl)aniline is CC(C)CC(Nc1ccc(Br)c(Cl)c1)c1ccccc1.
What is the InChIKey of 4-bromo-3-chloro-N-(3-methyl-1-phenylbutyl)aniline?
The InChIKey is NWBCTTLJZFBYQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrClN/c1-12(2)10-17(13-6-4-3-5-7-13)20-14-8-9-15(18)16(19)11-14/h3-9,11-12,17,20H,10H2,1-2H3.
What are the key properties of 4-bromo-3-chloro-N-(3-methyl-1-phenylbutyl)aniline?
4-bromo-3-chloro-N-(3-methyl-1-phenylbutyl)aniline has a molecular weight of 352.70 g/mol, XLogP of 6.30, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-chloro-N-(3-methyl-1-phenylbutyl)aniline is sourced from PubChem (CID 107618717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).