3-bromo-5-(propoxymethyl)aniline

C10H14BrNO — CID 103350334

IUPAC3-bromo-5-(propoxymethyl)aniline
SMILESCCCOCc1cc(N)cc(Br)c1
InChIInChI=1S/C10H14BrNO/c1-2-3-13-7-8-4-9(11)6-10(12)5-8/h4-6H,2-3,7,12H2,1H3
InChIKeyKSYDKQBNKMQHFW-UHFFFAOYSA-N
MW244.13 g/mol
LogP2.96
Rot. Bonds4

About 3-bromo-5-(propoxymethyl)aniline

3-bromo-5-(propoxymethyl)aniline (PubChem CID 103350334) has the molecular formula C10H14BrNO and a molecular weight of 244.13 g/mol. Its IUPAC name is 3-bromo-5-(propoxymethyl)aniline.

Molecular Properties

Compound Name3-bromo-5-(propoxymethyl)aniline
PubChem CID103350334
Molecular FormulaC10H14BrNO
Molecular Weight244.13 g/mol
Exact Mass243.03
IUPAC Name3-bromo-5-(propoxymethyl)aniline
SMILESCCCOCc1cc(N)cc(Br)c1
InChIInChI=1S/C10H14BrNO/c1-2-3-13-7-8-4-9(11)6-10(12)5-8/h4-6H,2-3,7,12H2,1H3
InChIKeyKSYDKQBNKMQHFW-UHFFFAOYSA-N
XLogP2.96
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.13
LogP ≤ 52.96
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-(2-butoxyethoxymethyl)aniline
CID 103350307
3-bromo-5-(3-methoxypropoxymethyl)aniline
CID 103350346
1-bromo-3-fluoro-5-(propoxymethyl)benzene
CID 79701687
1-bromo-3-(propoxymethyl)benzene
CID 57057286
3-bromo-5-(3-pyridin-4-ylpropoxymethyl)aniline
CID 103350319
1-(3-amino-5-bromophenyl)-2-propoxyethanone
CID 116597183
1-bromo-3-fluoro-5-(heptoxymethyl)benzene
CID 79701684
1-bromo-3-fluoro-5-(octoxymethyl)benzene
CID 79702505
3-fluoro-5-(octoxymethyl)aniline
CID 112646497
3-bromo-5-(2-methoxyethylsulfanylmethyl)aniline
CID 103351171
3-bromo-5-(cyclohexyloxymethyl)aniline
CID 103350225
3-bromo-5-(pentylsulfanylmethyl)aniline
CID 107748470

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(propoxymethyl)aniline?
The IUPAC name of 3-bromo-5-(propoxymethyl)aniline (CID 103350334) is 3-bromo-5-(propoxymethyl)aniline.
What is the SMILES notation for 3-bromo-5-(propoxymethyl)aniline?
The canonical SMILES for 3-bromo-5-(propoxymethyl)aniline is CCCOCc1cc(N)cc(Br)c1.
What is the InChIKey of 3-bromo-5-(propoxymethyl)aniline?
The InChIKey is KSYDKQBNKMQHFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BrNO/c1-2-3-13-7-8-4-9(11)6-10(12)5-8/h4-6H,2-3,7,12H2,1H3.
What are the key properties of 3-bromo-5-(propoxymethyl)aniline?
3-bromo-5-(propoxymethyl)aniline has a molecular weight of 244.13 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(propoxymethyl)aniline is sourced from PubChem (CID 103350334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).