1-[2-bromo-4-(propylaminomethyl)phenoxy]-3-methoxypropan-2-ol

C14H22BrNO3 — CID 63928342

IUPAC1-[2-bromo-4-(propylaminomethyl)phenoxy]-3-methoxypropan-2-ol
SMILESCCCNCc1ccc(OCC(O)COC)c(Br)c1
InChIInChI=1S/C14H22BrNO3/c1-3-6-16-8-11-4-5-14(13(15)7-11)19-10-12(17)9-18-2/h4-5,7,12,16-17H,3,6,8-10H2,1-2H3
InChIKeyJJNJSAJQVLFIHD-UHFFFAOYSA-N
MW332.24 g/mol
LogP2.33
Rot. Bonds9

About 1-[2-bromo-4-(propylaminomethyl)phenoxy]-3-methoxypropan-2-ol

1-[2-bromo-4-(propylaminomethyl)phenoxy]-3-methoxypropan-2-ol (PubChem CID 63928342) has the molecular formula C14H22BrNO3 and a molecular weight of 332.24 g/mol. Its IUPAC name is 1-[2-bromo-4-(propylaminomethyl)phenoxy]-3-methoxypropan-2-ol.

Molecular Properties

Compound Name1-[2-bromo-4-(propylaminomethyl)phenoxy]-3-methoxypropan-2-ol
PubChem CID63928342
Molecular FormulaC14H22BrNO3
Molecular Weight332.24 g/mol
Exact Mass331.08
IUPAC Name1-[2-bromo-4-(propylaminomethyl)phenoxy]-3-methoxypropan-2-ol
SMILESCCCNCc1ccc(OCC(O)COC)c(Br)c1
InChIInChI=1S/C14H22BrNO3/c1-3-6-16-8-11-4-5-14(13(15)7-11)19-10-12(17)9-18-2/h4-5,7,12,16-17H,3,6,8-10H2,1-2H3
InChIKeyJJNJSAJQVLFIHD-UHFFFAOYSA-N
XLogP2.33
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.24
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-bromo-4-(methylaminomethyl)phenoxy]-3-(2-methoxyethoxy)propan-2-ol
CID 106988607
N-[[3-bromo-4-[2-(3-methoxypropoxy)ethoxy]phenyl]methyl]propan-1-amine
CID 103177715
N-[[3-bromo-4-(2-propoxyethoxy)phenyl]methyl]propan-1-amine
CID 106450099
N-[[3-bromo-4-(2,2-difluoroethoxy)phenyl]methyl]ethanamine
CID 63044994
1-[2-bromo-4-(methylaminomethyl)phenoxy]-3-(1-methoxypropan-2-yloxy)propan-2-ol
CID 106988605
N-[[3-bromo-4-(2-bromoprop-2-enoxy)phenyl]methyl]propan-1-amine
CID 63044827
3-[2-bromo-4-(propylaminomethyl)phenoxy]-N,N-dimethylpropan-1-amine
CID 114524789
N-[(3-bromo-4-hexoxyphenyl)methyl]-2-methoxyethanamine
CID 63501576
N-[(3-bromo-4-but-3-ynoxyphenyl)methyl]propan-1-amine
CID 55250050
N-[[3-bromo-4-(2-methoxyethoxy)phenyl]methyl]-2-methoxyethanamine
CID 63062511
N-[[3-bromo-4-[2-(3-methylbutoxy)ethoxy]phenyl]methyl]propan-1-amine
CID 63047070
1-[2,6-dimethyl-4-(propylaminomethyl)phenoxy]-3-methoxypropan-2-ol
CID 63928760

Frequently Asked Questions

What is the IUPAC name of 1-[2-bromo-4-(propylaminomethyl)phenoxy]-3-methoxypropan-2-ol?
The IUPAC name of 1-[2-bromo-4-(propylaminomethyl)phenoxy]-3-methoxypropan-2-ol (CID 63928342) is 1-[2-bromo-4-(propylaminomethyl)phenoxy]-3-methoxypropan-2-ol.
What is the SMILES notation for 1-[2-bromo-4-(propylaminomethyl)phenoxy]-3-methoxypropan-2-ol?
The canonical SMILES for 1-[2-bromo-4-(propylaminomethyl)phenoxy]-3-methoxypropan-2-ol is CCCNCc1ccc(OCC(O)COC)c(Br)c1.
What is the InChIKey of 1-[2-bromo-4-(propylaminomethyl)phenoxy]-3-methoxypropan-2-ol?
The InChIKey is JJNJSAJQVLFIHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrNO3/c1-3-6-16-8-11-4-5-14(13(15)7-11)19-10-12(17)9-18-2/h4-5,7,12,16-17H,3,6,8-10H2,1-2H3.
What are the key properties of 1-[2-bromo-4-(propylaminomethyl)phenoxy]-3-methoxypropan-2-ol?
1-[2-bromo-4-(propylaminomethyl)phenoxy]-3-methoxypropan-2-ol has a molecular weight of 332.24 g/mol, XLogP of 2.33, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-bromo-4-(propylaminomethyl)phenoxy]-3-methoxypropan-2-ol is sourced from PubChem (CID 63928342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).