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

C16H26BrNO3 — CID 63989658

IUPAC1-[4-bromo-2-(propylaminomethyl)phenoxy]-3-propan-2-yloxypropan-2-ol
SMILESCCCNCc1cc(Br)ccc1OCC(O)COC(C)C
InChIInChI=1S/C16H26BrNO3/c1-4-7-18-9-13-8-14(17)5-6-16(13)21-11-15(19)10-20-12(2)3/h5-6,8,12,15,18-19H,4,7,9-11H2,1-3H3
InChIKeyRUZMBBKIKODSGI-UHFFFAOYSA-N
MW360.29 g/mol
LogP3.11
Rot. Bonds10

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

1-[4-bromo-2-(propylaminomethyl)phenoxy]-3-propan-2-yloxypropan-2-ol (PubChem CID 63989658) has the molecular formula C16H26BrNO3 and a molecular weight of 360.29 g/mol. Its IUPAC name is 1-[4-bromo-2-(propylaminomethyl)phenoxy]-3-propan-2-yloxypropan-2-ol.

Molecular Properties

Compound Name1-[4-bromo-2-(propylaminomethyl)phenoxy]-3-propan-2-yloxypropan-2-ol
PubChem CID63989658
Molecular FormulaC16H26BrNO3
Molecular Weight360.29 g/mol
Exact Mass359.11
IUPAC Name1-[4-bromo-2-(propylaminomethyl)phenoxy]-3-propan-2-yloxypropan-2-ol
SMILESCCCNCc1cc(Br)ccc1OCC(O)COC(C)C
InChIInChI=1S/C16H26BrNO3/c1-4-7-18-9-13-8-14(17)5-6-16(13)21-11-15(19)10-20-12(2)3/h5-6,8,12,15,18-19H,4,7,9-11H2,1-3H3
InChIKeyRUZMBBKIKODSGI-UHFFFAOYSA-N
XLogP3.11
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.29
LogP ≤ 53.11
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

N-[(5-bromo-2-butoxyphenyl)methyl]propan-1-amine
CID 43277546
1-[4-bromo-2-(1-hydroxyethyl)phenoxy]-3-propan-2-yloxypropan-2-ol
CID 63987177
3-[4-bromo-2-[(2-methylpropylamino)methyl]phenoxy]propane-1,2-diol
CID 82850872
1-[[6-methyl-2-(propylaminomethyl)-3-pyridinyl]oxy]-3-propan-2-yloxypropan-2-ol
CID 79157906
N-[(5-bromo-2-heptoxyphenyl)methyl]propan-1-amine
CID 43277545
2-[4-bromo-2-(propylaminomethyl)phenoxy]acetamide;hydrochloride
CID 17053780
5-[4-bromo-2-(propylaminomethyl)phenoxy]pentan-1-ol
CID 62228969
N-[[5-bromo-2-(2,2-difluoroethoxy)phenyl]methyl]butan-1-amine
CID 176514391
6-[4-bromo-2-(propylaminomethyl)phenoxy]hexan-1-ol
CID 107702343
N-[[5-bromo-2-(2-propoxyethoxy)phenyl]methyl]propan-1-amine
CID 106449718
2-[4-bromo-2-(propylaminomethyl)phenoxy]acetonitrile
CID 60883116
N-[[5-bromo-2-(3-methoxypropoxy)phenyl]methyl]propan-1-amine
CID 54935828

Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-2-(propylaminomethyl)phenoxy]-3-propan-2-yloxypropan-2-ol?
The IUPAC name of 1-[4-bromo-2-(propylaminomethyl)phenoxy]-3-propan-2-yloxypropan-2-ol (CID 63989658) is 1-[4-bromo-2-(propylaminomethyl)phenoxy]-3-propan-2-yloxypropan-2-ol.
What is the SMILES notation for 1-[4-bromo-2-(propylaminomethyl)phenoxy]-3-propan-2-yloxypropan-2-ol?
The canonical SMILES for 1-[4-bromo-2-(propylaminomethyl)phenoxy]-3-propan-2-yloxypropan-2-ol is CCCNCc1cc(Br)ccc1OCC(O)COC(C)C.
What is the InChIKey of 1-[4-bromo-2-(propylaminomethyl)phenoxy]-3-propan-2-yloxypropan-2-ol?
The InChIKey is RUZMBBKIKODSGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26BrNO3/c1-4-7-18-9-13-8-14(17)5-6-16(13)21-11-15(19)10-20-12(2)3/h5-6,8,12,15,18-19H,4,7,9-11H2,1-3H3.
What are the key properties of 1-[4-bromo-2-(propylaminomethyl)phenoxy]-3-propan-2-yloxypropan-2-ol?
1-[4-bromo-2-(propylaminomethyl)phenoxy]-3-propan-2-yloxypropan-2-ol has a molecular weight of 360.29 g/mol, XLogP of 3.11, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-2-(propylaminomethyl)phenoxy]-3-propan-2-yloxypropan-2-ol is sourced from PubChem (CID 63989658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).