2-bromo-5-(3-phenylpropoxymethyl)aniline

C16H18BrNO — CID 115557539

IUPAC2-bromo-5-(3-phenylpropoxymethyl)aniline
SMILESNc1cc(COCCCc2ccccc2)ccc1Br
InChIInChI=1S/C16H18BrNO/c17-15-9-8-14(11-16(15)18)12-19-10-4-7-13-5-2-1-3-6-13/h1-3,5-6,8-9,11H,4,7,10,12,18H2
InChIKeyIYVNSJDYLQNLJF-UHFFFAOYSA-N
MW320.23 g/mol
LogP4.18
Rot. Bonds6

About 2-bromo-5-(3-phenylpropoxymethyl)aniline

2-bromo-5-(3-phenylpropoxymethyl)aniline (PubChem CID 115557539) has the molecular formula C16H18BrNO and a molecular weight of 320.23 g/mol. Its IUPAC name is 2-bromo-5-(3-phenylpropoxymethyl)aniline.

Molecular Properties

Compound Name2-bromo-5-(3-phenylpropoxymethyl)aniline
PubChem CID115557539
Molecular FormulaC16H18BrNO
Molecular Weight320.23 g/mol
Exact Mass319.06
IUPAC Name2-bromo-5-(3-phenylpropoxymethyl)aniline
SMILESNc1cc(COCCCc2ccccc2)ccc1Br
InChIInChI=1S/C16H18BrNO/c17-15-9-8-14(11-16(15)18)12-19-10-4-7-13-5-2-1-3-6-13/h1-3,5-6,8-9,11H,4,7,10,12,18H2
InChIKeyIYVNSJDYLQNLJF-UHFFFAOYSA-N
XLogP4.18
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.23
LogP ≤ 54.18
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

1-bromo-2-nitro-4-(3-phenylpropoxymethyl)benzene
CID 115558046
4-(4-phenylbutoxymethyl)aniline
CID 114332885
2-bromo-5-[(4-bromophenyl)methoxymethyl]aniline
CID 82827974
1-iodo-4-(3-phenylmethoxypropyl)benzene
CID 10937065
3-(3-phenylpropoxymethyl)benzohydrazide
CID 63569149
2-bromo-5-butylaniline
CID 130156190
5-(4-aminobutyl)-2-bromoaniline
CID 117115644
1-iodo-3,5-bis(3-phenylmethoxypropyl)benzene
CID 10907222
3-bromo-5-methyl-2-(3-phenylpropoxy)aniline
CID 54853008
N-[[3-(3-phenylpropoxymethyl)phenyl]methyl]ethanamine
CID 62485606
1-(2-bromoethyl)-3-(3-phenylmethoxypropoxymethyl)benzene
CID 69436403
2-[2-[2-[2-(3-phenylpropoxy)ethoxy]ethoxy]ethoxy]ethanamine
CID 138496429

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-(3-phenylpropoxymethyl)aniline?
The IUPAC name of 2-bromo-5-(3-phenylpropoxymethyl)aniline (CID 115557539) is 2-bromo-5-(3-phenylpropoxymethyl)aniline.
What is the SMILES notation for 2-bromo-5-(3-phenylpropoxymethyl)aniline?
The canonical SMILES for 2-bromo-5-(3-phenylpropoxymethyl)aniline is Nc1cc(COCCCc2ccccc2)ccc1Br.
What is the InChIKey of 2-bromo-5-(3-phenylpropoxymethyl)aniline?
The InChIKey is IYVNSJDYLQNLJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrNO/c17-15-9-8-14(11-16(15)18)12-19-10-4-7-13-5-2-1-3-6-13/h1-3,5-6,8-9,11H,4,7,10,12,18H2.
What are the key properties of 2-bromo-5-(3-phenylpropoxymethyl)aniline?
2-bromo-5-(3-phenylpropoxymethyl)aniline has a molecular weight of 320.23 g/mol, XLogP of 4.18, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-(3-phenylpropoxymethyl)aniline is sourced from PubChem (CID 115557539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).