1-[3-bromo-4-(4-methoxybutoxy)phenyl]propan-2-amine

C14H22BrNO2 — CID 104648836

IUPAC1-[3-bromo-4-(4-methoxybutoxy)phenyl]propan-2-amine
SMILESCOCCCCOc1ccc(CC(C)N)cc1Br
InChIInChI=1S/C14H22BrNO2/c1-11(16)9-12-5-6-14(13(15)10-12)18-8-4-3-7-17-2/h5-6,10-11H,3-4,7-9,16H2,1-2H3
InChIKeyBSXLSRLLJVEIBF-UHFFFAOYSA-N
MW316.24 g/mol
LogP3.14
Rot. Bonds8

About 1-[3-bromo-4-(4-methoxybutoxy)phenyl]propan-2-amine

1-[3-bromo-4-(4-methoxybutoxy)phenyl]propan-2-amine (PubChem CID 104648836) has the molecular formula C14H22BrNO2 and a molecular weight of 316.24 g/mol. Its IUPAC name is 1-[3-bromo-4-(4-methoxybutoxy)phenyl]propan-2-amine.

Molecular Properties

Compound Name1-[3-bromo-4-(4-methoxybutoxy)phenyl]propan-2-amine
PubChem CID104648836
Molecular FormulaC14H22BrNO2
Molecular Weight316.24 g/mol
Exact Mass315.08
IUPAC Name1-[3-bromo-4-(4-methoxybutoxy)phenyl]propan-2-amine
SMILESCOCCCCOc1ccc(CC(C)N)cc1Br
InChIInChI=1S/C14H22BrNO2/c1-11(16)9-12-5-6-14(13(15)10-12)18-8-4-3-7-17-2/h5-6,10-11H,3-4,7-9,16H2,1-2H3
InChIKeyBSXLSRLLJVEIBF-UHFFFAOYSA-N
XLogP3.14
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.24
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[3-bromo-4-(2-fluoroethoxy)phenyl]propan-2-amine
CID 80696097
6-[4-(2-aminopropyl)-2-bromophenoxy]-2,2-dimethylhexanenitrile
CID 106713619
1-[3-bromo-4-(cyclopropylmethoxy)phenyl]propan-2-amine
CID 63052009
2-[4-(2-aminopropyl)-2-bromophenoxy]-N-(1-methoxypropan-2-yl)acetamide
CID 63052526
1-[3-bromo-4-(2-pyrazol-1-ylethoxy)phenyl]propan-2-amine
CID 63051668
1-(4-methoxy-3-pentoxyphenyl)propan-2-amine
CID 54929182
1-[3-bromo-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]propan-2-amine
CID 63050480
2-[4-(2-aminopropyl)-2-bromophenoxy]propanoic acid
CID 63051846
1-[3-fluoro-4-[3-(2-methoxyethoxy)propoxy]phenyl]propan-2-amine
CID 107693186
2-[4-(2-aminopropyl)-2-bromophenoxy]-N,N-dimethylacetamide
CID 55148691
1-[4-(3-chloropropoxy)-3-methoxyphenyl]propan-2-amine
CID 170864443
1-[3-bromo-4-[(2-bromo-4-fluorophenyl)methoxy]phenyl]propan-2-amine
CID 63421985

Frequently Asked Questions

What is the IUPAC name of 1-[3-bromo-4-(4-methoxybutoxy)phenyl]propan-2-amine?
The IUPAC name of 1-[3-bromo-4-(4-methoxybutoxy)phenyl]propan-2-amine (CID 104648836) is 1-[3-bromo-4-(4-methoxybutoxy)phenyl]propan-2-amine.
What is the SMILES notation for 1-[3-bromo-4-(4-methoxybutoxy)phenyl]propan-2-amine?
The canonical SMILES for 1-[3-bromo-4-(4-methoxybutoxy)phenyl]propan-2-amine is COCCCCOc1ccc(CC(C)N)cc1Br.
What is the InChIKey of 1-[3-bromo-4-(4-methoxybutoxy)phenyl]propan-2-amine?
The InChIKey is BSXLSRLLJVEIBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrNO2/c1-11(16)9-12-5-6-14(13(15)10-12)18-8-4-3-7-17-2/h5-6,10-11H,3-4,7-9,16H2,1-2H3.
What are the key properties of 1-[3-bromo-4-(4-methoxybutoxy)phenyl]propan-2-amine?
1-[3-bromo-4-(4-methoxybutoxy)phenyl]propan-2-amine has a molecular weight of 316.24 g/mol, XLogP of 3.14, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-bromo-4-(4-methoxybutoxy)phenyl]propan-2-amine is sourced from PubChem (CID 104648836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).