1-[2-[(3-bromo-4-ethoxyphenyl)methylamino]ethylamino]propan-2-ol

C14H23BrN2O2 — CID 17159735

IUPAC1-[2-[(3-bromo-4-ethoxyphenyl)methylamino]ethylamino]propan-2-ol
SMILESCCOc1ccc(CNCCNCC(C)O)cc1Br
InChIInChI=1S/C14H23BrN2O2/c1-3-19-14-5-4-12(8-13(14)15)10-17-7-6-16-9-11(2)18/h4-5,8,11,16-18H,3,6-7,9-10H2,1-2H3
InChIKeyJJRBNTSZRNVSJQ-UHFFFAOYSA-N
MW331.25 g/mol
LogP1.91
Rot. Bonds9

About 1-[2-[(3-bromo-4-ethoxyphenyl)methylamino]ethylamino]propan-2-ol

1-[2-[(3-bromo-4-ethoxyphenyl)methylamino]ethylamino]propan-2-ol (PubChem CID 17159735) has the molecular formula C14H23BrN2O2 and a molecular weight of 331.25 g/mol. Its IUPAC name is 1-[2-[(3-bromo-4-ethoxyphenyl)methylamino]ethylamino]propan-2-ol.

Molecular Properties

Compound Name1-[2-[(3-bromo-4-ethoxyphenyl)methylamino]ethylamino]propan-2-ol
PubChem CID17159735
Molecular FormulaC14H23BrN2O2
Molecular Weight331.25 g/mol
Exact Mass330.09
IUPAC Name1-[2-[(3-bromo-4-ethoxyphenyl)methylamino]ethylamino]propan-2-ol
SMILESCCOc1ccc(CNCCNCC(C)O)cc1Br
InChIInChI=1S/C14H23BrN2O2/c1-3-19-14-5-4-12(8-13(14)15)10-17-7-6-16-9-11(2)18/h4-5,8,11,16-18H,3,6-7,9-10H2,1-2H3
InChIKeyJJRBNTSZRNVSJQ-UHFFFAOYSA-N
XLogP1.91
TPSA53.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.25
LogP ≤ 51.91
H-Bond Donors ≤ 53
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-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]ethylamino]propan-2-ol;dihydrochloride
CID 17055015
(2S)-1-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylamino]propan-2-ol
CID 29188023
(2S)-1-[(3-ethoxy-4-methoxyphenyl)methylamino]propan-2-ol
CID 51432607
(2R)-1-[2-[[3-ethoxy-4-(thiophen-2-ylmethoxy)phenyl]methylamino]ethylamino]propan-2-ol
CID 8621370
(2S)-1-[2-[(3-chloro-4,5-diethoxyphenyl)methylamino]ethylamino]propan-2-ol
CID 28700914
N-[(3-bromo-4-ethoxyphenyl)methyl]-N',N'-diethylpropane-1,3-diamine
CID 17215323
1-(3-bromo-4-ethoxyphenyl)-N-methylmethanamine
CID 17157575
5-(3-bromo-4-ethoxyphenyl)-N-(2-methylpropyl)pentan-1-amine
CID 104662891
(2R)-1-[(3-ethoxy-4-prop-2-enoxyphenyl)methylamino]propan-2-ol
CID 7991496
1-[2-[(2-ethoxyphenyl)methylamino]ethylamino]propan-2-ol;dihydrochloride
CID 2967945
N-[(3-bromo-4-propoxyphenyl)methyl]-3-methylbutan-1-amine
CID 29222849
1-[2-bromo-4-(propylaminomethyl)phenoxy]-3-methoxypropan-2-ol
CID 63928342

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3-bromo-4-ethoxyphenyl)methylamino]ethylamino]propan-2-ol?
The IUPAC name of 1-[2-[(3-bromo-4-ethoxyphenyl)methylamino]ethylamino]propan-2-ol (CID 17159735) is 1-[2-[(3-bromo-4-ethoxyphenyl)methylamino]ethylamino]propan-2-ol.
What is the SMILES notation for 1-[2-[(3-bromo-4-ethoxyphenyl)methylamino]ethylamino]propan-2-ol?
The canonical SMILES for 1-[2-[(3-bromo-4-ethoxyphenyl)methylamino]ethylamino]propan-2-ol is CCOc1ccc(CNCCNCC(C)O)cc1Br.
What is the InChIKey of 1-[2-[(3-bromo-4-ethoxyphenyl)methylamino]ethylamino]propan-2-ol?
The InChIKey is JJRBNTSZRNVSJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23BrN2O2/c1-3-19-14-5-4-12(8-13(14)15)10-17-7-6-16-9-11(2)18/h4-5,8,11,16-18H,3,6-7,9-10H2,1-2H3.
What are the key properties of 1-[2-[(3-bromo-4-ethoxyphenyl)methylamino]ethylamino]propan-2-ol?
1-[2-[(3-bromo-4-ethoxyphenyl)methylamino]ethylamino]propan-2-ol has a molecular weight of 331.25 g/mol, XLogP of 1.91, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3-bromo-4-ethoxyphenyl)methylamino]ethylamino]propan-2-ol is sourced from PubChem (CID 17159735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).