3-(4-bromo-3-methylphenoxy)propan-1-amine

C10H14BrNO — CID 83133338

IUPAC3-(4-bromo-3-methylphenoxy)propan-1-amine
SMILESCc1cc(OCCCN)ccc1Br
InChIInChI=1S/C10H14BrNO/c1-8-7-9(3-4-10(8)11)13-6-2-5-12/h3-4,7H,2,5-6,12H2,1H3
InChIKeyDWDNNFCGKVBXNA-UHFFFAOYSA-N
MW244.13 g/mol
LogP2.49
Rot. Bonds4

About 3-(4-bromo-3-methylphenoxy)propan-1-amine

3-(4-bromo-3-methylphenoxy)propan-1-amine (PubChem CID 83133338) has the molecular formula C10H14BrNO and a molecular weight of 244.13 g/mol. Its IUPAC name is 3-(4-bromo-3-methylphenoxy)propan-1-amine.

Molecular Properties

Compound Name3-(4-bromo-3-methylphenoxy)propan-1-amine
PubChem CID83133338
Molecular FormulaC10H14BrNO
Molecular Weight244.13 g/mol
Exact Mass243.03
IUPAC Name3-(4-bromo-3-methylphenoxy)propan-1-amine
SMILESCc1cc(OCCCN)ccc1Br
InChIInChI=1S/C10H14BrNO/c1-8-7-9(3-4-10(8)11)13-6-2-5-12/h3-4,7H,2,5-6,12H2,1H3
InChIKeyDWDNNFCGKVBXNA-UHFFFAOYSA-N
XLogP2.49
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 ≤ 52.49
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-(4-bromo-3-methylphenoxy)butane-1-thiol
CID 83134310
1-bromo-2-methyl-4-(2-phenoxyethoxy)benzene
CID 83133442
2-(4-bromo-3-methylphenoxy)ethanesulfonamide
CID 83135088
1-bromo-4-(2-ethoxyethoxy)-2-methylbenzene
CID 83134041
4-(5-aminopentoxy)-2-methylaniline
CID 164576762
3-[2-(4-bromo-3-methylphenoxy)ethoxy]aniline
CID 83133247
1-bromo-2-methyl-4-(3-methylsulfonylpropoxy)benzene
CID 81301844
4-(2-aminoethoxy)-2-methylaniline
CID 15870804
2-[(4-bromo-3-methylphenoxy)methyl]prop-2-en-1-amine
CID 103067433
1-bromo-4-(3-methoxy-3-methylbutoxy)-2-methylbenzene
CID 103033816
5-(4-bromo-3-methylphenoxy)-2,2-dimethylpentanoic acid
CID 83134209
3-[4-(3-aminopropoxy)phenoxy]propan-1-amine
CID 3650737

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-3-methylphenoxy)propan-1-amine?
The IUPAC name of 3-(4-bromo-3-methylphenoxy)propan-1-amine (CID 83133338) is 3-(4-bromo-3-methylphenoxy)propan-1-amine.
What is the SMILES notation for 3-(4-bromo-3-methylphenoxy)propan-1-amine?
The canonical SMILES for 3-(4-bromo-3-methylphenoxy)propan-1-amine is Cc1cc(OCCCN)ccc1Br.
What is the InChIKey of 3-(4-bromo-3-methylphenoxy)propan-1-amine?
The InChIKey is DWDNNFCGKVBXNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BrNO/c1-8-7-9(3-4-10(8)11)13-6-2-5-12/h3-4,7H,2,5-6,12H2,1H3.
What are the key properties of 3-(4-bromo-3-methylphenoxy)propan-1-amine?
3-(4-bromo-3-methylphenoxy)propan-1-amine has a molecular weight of 244.13 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-3-methylphenoxy)propan-1-amine is sourced from PubChem (CID 83133338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).