4-bromo-2-chloro-N-[2-(2-methylpropoxy)ethyl]aniline

C12H17BrClNO — CID 106451573

IUPAC4-bromo-2-chloro-N-[2-(2-methylpropoxy)ethyl]aniline
SMILESCC(C)COCCNc1ccc(Br)cc1Cl
InChIInChI=1S/C12H17BrClNO/c1-9(2)8-16-6-5-15-12-4-3-10(13)7-11(12)14/h3-4,7,9,15H,5-6,8H2,1-2H3
InChIKeyQKGQNLGMMWXKJY-UHFFFAOYSA-N
MW306.63 g/mol
LogP4.19
Rot. Bonds6

About 4-bromo-2-chloro-N-[2-(2-methylpropoxy)ethyl]aniline

4-bromo-2-chloro-N-[2-(2-methylpropoxy)ethyl]aniline (PubChem CID 106451573) has the molecular formula C12H17BrClNO and a molecular weight of 306.63 g/mol. Its IUPAC name is 4-bromo-2-chloro-N-[2-(2-methylpropoxy)ethyl]aniline.

Molecular Properties

Compound Name4-bromo-2-chloro-N-[2-(2-methylpropoxy)ethyl]aniline
PubChem CID106451573
Molecular FormulaC12H17BrClNO
Molecular Weight306.63 g/mol
Exact Mass305.02
IUPAC Name4-bromo-2-chloro-N-[2-(2-methylpropoxy)ethyl]aniline
SMILESCC(C)COCCNc1ccc(Br)cc1Cl
InChIInChI=1S/C12H17BrClNO/c1-9(2)8-16-6-5-15-12-4-3-10(13)7-11(12)14/h3-4,7,9,15H,5-6,8H2,1-2H3
InChIKeyQKGQNLGMMWXKJY-UHFFFAOYSA-N
XLogP4.19
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.63
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-2,6-dichloro-N-[2-(2-methylpropoxy)ethyl]aniline
CID 106451560
5-bromo-2-fluoro-N-[2-(2-methylpropoxy)ethyl]aniline
CID 106451652
2-chloro-N-[2-(2-methylpropoxy)ethyl]-4-(trifluoromethyl)aniline
CID 106452025
4-bromo-2,3-dichloro-N-[2-(2-methylpropoxy)ethyl]aniline
CID 107788842
2,5-dichloro-N-[2-(2-methylpropoxy)ethyl]aniline
CID 106451146
1-N,2-N-bis[2-(2-methylpropoxy)ethyl]benzene-1,2-diamine
CID 22457316
5-bromo-2-chloro-N-[2-(2-methylpropoxy)ethyl]benzamide
CID 60533216
2-(4-bromo-2-chloroanilino)ethanol
CID 43168185
4-bromo-2-methyl-N-[2-(3-methylbutoxy)ethyl]aniline
CID 55195414
5-chloro-2-methoxy-N-[2-(2-methylpropoxy)ethyl]aniline
CID 106451352
4-bromo-2-chloro-N-propan-2-ylaniline
CID 43236856
methyl 3-(4-bromo-2-chloroanilino)-2-methylpropanoate
CID 43538645

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-chloro-N-[2-(2-methylpropoxy)ethyl]aniline?
The IUPAC name of 4-bromo-2-chloro-N-[2-(2-methylpropoxy)ethyl]aniline (CID 106451573) is 4-bromo-2-chloro-N-[2-(2-methylpropoxy)ethyl]aniline.
What is the SMILES notation for 4-bromo-2-chloro-N-[2-(2-methylpropoxy)ethyl]aniline?
The canonical SMILES for 4-bromo-2-chloro-N-[2-(2-methylpropoxy)ethyl]aniline is CC(C)COCCNc1ccc(Br)cc1Cl.
What is the InChIKey of 4-bromo-2-chloro-N-[2-(2-methylpropoxy)ethyl]aniline?
The InChIKey is QKGQNLGMMWXKJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrClNO/c1-9(2)8-16-6-5-15-12-4-3-10(13)7-11(12)14/h3-4,7,9,15H,5-6,8H2,1-2H3.
What are the key properties of 4-bromo-2-chloro-N-[2-(2-methylpropoxy)ethyl]aniline?
4-bromo-2-chloro-N-[2-(2-methylpropoxy)ethyl]aniline has a molecular weight of 306.63 g/mol, XLogP of 4.19, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-chloro-N-[2-(2-methylpropoxy)ethyl]aniline is sourced from PubChem (CID 106451573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).