(2S)-2-[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]butan-1-ol

C14H18BrNO2 — CID 104980972

IUPAC(2S)-2-[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]butan-1-ol
SMILESC#CCOc1ccc(Br)cc1CN[C@@H](CC)CO
InChIInChI=1S/C14H18BrNO2/c1-3-7-18-14-6-5-12(15)8-11(14)9-16-13(4-2)10-17/h1,5-6,8,13,16-17H,4,7,9-10H2,2H3/t13-/m0/s1
InChIKeyUJOLAVXAHPORPS-ZDUSSCGKSA-N
MW312.21 g/mol
LogP2.32
Rot. Bonds7

About (2S)-2-[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]butan-1-ol

(2S)-2-[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]butan-1-ol (PubChem CID 104980972) has the molecular formula C14H18BrNO2 and a molecular weight of 312.21 g/mol. Its IUPAC name is (2S)-2-[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]butan-1-ol.

Molecular Properties

Compound Name(2S)-2-[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]butan-1-ol
PubChem CID104980972
Molecular FormulaC14H18BrNO2
Molecular Weight312.21 g/mol
Exact Mass311.05
IUPAC Name(2S)-2-[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]butan-1-ol
SMILESC#CCOc1ccc(Br)cc1CN[C@@H](CC)CO
InChIInChI=1S/C14H18BrNO2/c1-3-7-18-14-6-5-12(15)8-11(14)9-16-13(4-2)10-17/h1,5-6,8,13,16-17H,4,7,9-10H2,2H3/t13-/m0/s1
InChIKeyUJOLAVXAHPORPS-ZDUSSCGKSA-N
XLogP2.32
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.21
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[[5-bromo-2-[(2,6-dichlorophenyl)methoxy]phenyl]methylamino]butan-1-ol
CID 51993805
(2S)-2-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylamino]butan-1-ol
CID 40726356
2-[(5-bromo-2-propoxyphenyl)methylamino]propane-1,3-diol
CID 65312603
methyl 2-[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]propanoate
CID 60781986
(2R)-2-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylamino]butan-1-ol
CID 40727200
N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-1,1-dicyclopropylmethanamine
CID 60781492
6-[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]hexan-1-ol
CID 103924218
N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-1-pyridin-4-ylethanamine
CID 60658186
N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-4-methylpentan-1-amine
CID 63452338
(1R)-N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-1-thiophen-2-ylethanamine
CID 81398329
1-[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]-2-methylpropan-2-ol
CID 63934354
2-bromo-N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]prop-2-en-1-amine
CID 113232314

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]butan-1-ol?
The IUPAC name of (2S)-2-[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]butan-1-ol (CID 104980972) is (2S)-2-[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]butan-1-ol.
What is the SMILES notation for (2S)-2-[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]butan-1-ol?
The canonical SMILES for (2S)-2-[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]butan-1-ol is C#CCOc1ccc(Br)cc1CN[C@@H](CC)CO.
What is the InChIKey of (2S)-2-[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]butan-1-ol?
The InChIKey is UJOLAVXAHPORPS-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H18BrNO2/c1-3-7-18-14-6-5-12(15)8-11(14)9-16-13(4-2)10-17/h1,5-6,8,13,16-17H,4,7,9-10H2,2H3/t13-/m0/s1.
What are the key properties of (2S)-2-[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]butan-1-ol?
(2S)-2-[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]butan-1-ol has a molecular weight of 312.21 g/mol, XLogP of 2.32, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]butan-1-ol is sourced from PubChem (CID 104980972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).