3-bromo-5-methyl-2-(3-phenylpropoxy)aniline

C16H18BrNO — CID 54853008

IUPAC3-bromo-5-methyl-2-(3-phenylpropoxy)aniline
SMILESCc1cc(N)c(OCCCc2ccccc2)c(Br)c1
InChIInChI=1S/C16H18BrNO/c1-12-10-14(17)16(15(18)11-12)19-9-5-8-13-6-3-2-4-7-13/h2-4,6-7,10-11H,5,8-9,18H2,1H3
InChIKeyXVYXALRWRNZQNT-UHFFFAOYSA-N
MW320.23 g/mol
LogP4.35
Rot. Bonds5

About 3-bromo-5-methyl-2-(3-phenylpropoxy)aniline

3-bromo-5-methyl-2-(3-phenylpropoxy)aniline (PubChem CID 54853008) has the molecular formula C16H18BrNO and a molecular weight of 320.23 g/mol. Its IUPAC name is 3-bromo-5-methyl-2-(3-phenylpropoxy)aniline.

Molecular Properties

Compound Name3-bromo-5-methyl-2-(3-phenylpropoxy)aniline
PubChem CID54853008
Molecular FormulaC16H18BrNO
Molecular Weight320.23 g/mol
Exact Mass319.06
IUPAC Name3-bromo-5-methyl-2-(3-phenylpropoxy)aniline
SMILESCc1cc(N)c(OCCCc2ccccc2)c(Br)c1
InChIInChI=1S/C16H18BrNO/c1-12-10-14(17)16(15(18)11-12)19-9-5-8-13-6-3-2-4-7-13/h2-4,6-7,10-11H,5,8-9,18H2,1H3
InChIKeyXVYXALRWRNZQNT-UHFFFAOYSA-N
XLogP4.35
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.23
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-5-methyl-2-(2-phenoxyethoxy)aniline
CID 54853009
3,5-dimethyl-2-(2-phenoxyethoxy)aniline
CID 54853263
2-bromo-5-(3-phenylpropoxymethyl)aniline
CID 115557539
4,5-dimethoxy-2-(3-phenylpropoxy)aniline
CID 83005249
1,3-dimethyl-2-(4-phenylbutoxy)benzene
CID 114334885
1-[5-bromo-3-methyl-2-(3-phenylpropoxy)phenyl]-N-methylmethanamine
CID 115960998
[3,5-dibromo-4-(2-phenylethoxy)phenyl]methanol
CID 107739120
3-bromo-2-(2-ethoxyethoxy)-5-phenylaniline
CID 54853561
5-fluoro-2-methyl-4-(4-phenylbutoxy)aniline
CID 114416119
[3-bromo-5-methoxy-4-(2-phenylethoxy)phenyl]methanamine
CID 43622210
3-bromo-5-chloro-2-[(3-methylphenyl)methoxy]aniline
CID 43379204
1-bromo-5-(bromomethyl)-3-methoxy-2-(2-phenylethoxy)benzene
CID 43622757

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-methyl-2-(3-phenylpropoxy)aniline?
The IUPAC name of 3-bromo-5-methyl-2-(3-phenylpropoxy)aniline (CID 54853008) is 3-bromo-5-methyl-2-(3-phenylpropoxy)aniline.
What is the SMILES notation for 3-bromo-5-methyl-2-(3-phenylpropoxy)aniline?
The canonical SMILES for 3-bromo-5-methyl-2-(3-phenylpropoxy)aniline is Cc1cc(N)c(OCCCc2ccccc2)c(Br)c1.
What is the InChIKey of 3-bromo-5-methyl-2-(3-phenylpropoxy)aniline?
The InChIKey is XVYXALRWRNZQNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrNO/c1-12-10-14(17)16(15(18)11-12)19-9-5-8-13-6-3-2-4-7-13/h2-4,6-7,10-11H,5,8-9,18H2,1H3.
What are the key properties of 3-bromo-5-methyl-2-(3-phenylpropoxy)aniline?
3-bromo-5-methyl-2-(3-phenylpropoxy)aniline has a molecular weight of 320.23 g/mol, XLogP of 4.35, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-methyl-2-(3-phenylpropoxy)aniline is sourced from PubChem (CID 54853008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).