4-bromo-2-(3-methoxypropyl)aniline

C10H14BrNO — CID 58164300

IUPAC4-bromo-2-(3-methoxypropyl)aniline
SMILESCOCCCc1cc(Br)ccc1N
InChIInChI=1S/C10H14BrNO/c1-13-6-2-3-8-7-9(11)4-5-10(8)12/h4-5,7H,2-3,6,12H2,1H3
InChIKeyJOZCZYINXAUEHE-UHFFFAOYSA-N
MW244.13 g/mol
LogP2.61
Rot. Bonds4

About 4-bromo-2-(3-methoxypropyl)aniline

4-bromo-2-(3-methoxypropyl)aniline (PubChem CID 58164300) has the molecular formula C10H14BrNO and a molecular weight of 244.13 g/mol. Its IUPAC name is 4-bromo-2-(3-methoxypropyl)aniline.

Molecular Properties

Compound Name4-bromo-2-(3-methoxypropyl)aniline
PubChem CID58164300
Molecular FormulaC10H14BrNO
Molecular Weight244.13 g/mol
Exact Mass243.03
IUPAC Name4-bromo-2-(3-methoxypropyl)aniline
SMILESCOCCCc1cc(Br)ccc1N
InChIInChI=1S/C10H14BrNO/c1-13-6-2-3-8-7-9(11)4-5-10(8)12/h4-5,7H,2-3,6,12H2,1H3
InChIKeyJOZCZYINXAUEHE-UHFFFAOYSA-N
XLogP2.61
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 ≤ 52.61
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

4-bromo-2-butylaniline
CID 23053370
4-bromo-2-(3-methoxypropyl)-1-nitrobenzene
CID 158957657
4-bromo-2-(3-phenylpropyl)aniline
CID 58164408
4-bromo-2-N-(3-methoxypropyl)benzene-1,2-diamine
CID 65343412
4-bromo-2-N-(4-methoxybutyl)benzene-1,2-diamine
CID 65342774
4-bromo-2-[3-(2-methoxyethoxy)propoxy]aniline
CID 103400937
4-bromo-2-[4-(5-bromo-2-methoxyphenyl)butyl]-1-methoxybenzene
CID 10693794
2-methoxyethyl 2-amino-4-bromobenzoate
CID 61303052
2-bromo-1-ethyl-3-(3-methoxypropyl)benzene
CID 70214419
4-bromo-2-(2-methoxyethylsulfinyl)aniline
CID 81207153
3-[3-(3-methoxypropoxy)propyl]pyridin-4-amine
CID 103184229
ethyl 2-(2-amino-5-bromophenyl)acetate
CID 170997063

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(3-methoxypropyl)aniline?
The IUPAC name of 4-bromo-2-(3-methoxypropyl)aniline (CID 58164300) is 4-bromo-2-(3-methoxypropyl)aniline.
What is the SMILES notation for 4-bromo-2-(3-methoxypropyl)aniline?
The canonical SMILES for 4-bromo-2-(3-methoxypropyl)aniline is COCCCc1cc(Br)ccc1N.
What is the InChIKey of 4-bromo-2-(3-methoxypropyl)aniline?
The InChIKey is JOZCZYINXAUEHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BrNO/c1-13-6-2-3-8-7-9(11)4-5-10(8)12/h4-5,7H,2-3,6,12H2,1H3.
What are the key properties of 4-bromo-2-(3-methoxypropyl)aniline?
4-bromo-2-(3-methoxypropyl)aniline has a molecular weight of 244.13 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(3-methoxypropyl)aniline is sourced from PubChem (CID 58164300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).