1-(3-bromophenyl)-2-(3-ethynylanilino)ethanol

C16H14BrNO — CID 60902934

IUPAC1-(3-bromophenyl)-2-(3-ethynylanilino)ethanol
SMILESC#Cc1cccc(NCC(O)c2cccc(Br)c2)c1
InChIInChI=1S/C16H14BrNO/c1-2-12-5-3-8-15(9-12)18-11-16(19)13-6-4-7-14(17)10-13/h1,3-10,16,18-19H,11H2
InChIKeyBKVRIKKORIWGPD-UHFFFAOYSA-N
MW316.20 g/mol
LogP3.58
Rot. Bonds4

About 1-(3-bromophenyl)-2-(3-ethynylanilino)ethanol

1-(3-bromophenyl)-2-(3-ethynylanilino)ethanol (PubChem CID 60902934) has the molecular formula C16H14BrNO and a molecular weight of 316.20 g/mol. Its IUPAC name is 1-(3-bromophenyl)-2-(3-ethynylanilino)ethanol.

Molecular Properties

Compound Name1-(3-bromophenyl)-2-(3-ethynylanilino)ethanol
PubChem CID60902934
Molecular FormulaC16H14BrNO
Molecular Weight316.20 g/mol
Exact Mass315.03
IUPAC Name1-(3-bromophenyl)-2-(3-ethynylanilino)ethanol
SMILESC#Cc1cccc(NCC(O)c2cccc(Br)c2)c1
InChIInChI=1S/C16H14BrNO/c1-2-12-5-3-8-15(9-12)18-11-16(19)13-6-4-7-14(17)10-13/h1,3-10,16,18-19H,11H2
InChIKeyBKVRIKKORIWGPD-UHFFFAOYSA-N
XLogP3.58
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.20
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(3-bromoanilino)-1-phenylethanol
CID 60719910
1-(3-bromophenyl)-2-[3-(trifluoromethyl)anilino]ethanol
CID 60897660
1-chloro-3-(3-ethynylanilino)propan-2-ol
CID 168636271
2-(3-ethynylanilino)-1-(2-fluorophenyl)ethanol
CID 60902359
2-(3-bromoanilino)-1-(4-chlorophenyl)ethanol
CID 60724934
1-(3-bromophenyl)-2-(4-propylanilino)ethanol
CID 60909148
3-(3-ethynylanilino)-2-methylpropanenitrile
CID 43174881
(1R)-1-(3-bromophenyl)-2-(methylamino)ethanol
CID 39247726
2-(3-bromoanilino)-1-(4-methoxyphenyl)ethanol
CID 60898183
2-amino-3-(3-ethynylanilino)propanoic acid
CID 103230642
1-(3-bromophenyl)-2-(2,4,6-trichloroanilino)ethanol
CID 63487848
2-(3-ethynylanilino)-1-(2-methoxy-5-methylphenyl)ethanol
CID 60902936

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-2-(3-ethynylanilino)ethanol?
The IUPAC name of 1-(3-bromophenyl)-2-(3-ethynylanilino)ethanol (CID 60902934) is 1-(3-bromophenyl)-2-(3-ethynylanilino)ethanol.
What is the SMILES notation for 1-(3-bromophenyl)-2-(3-ethynylanilino)ethanol?
The canonical SMILES for 1-(3-bromophenyl)-2-(3-ethynylanilino)ethanol is C#Cc1cccc(NCC(O)c2cccc(Br)c2)c1.
What is the InChIKey of 1-(3-bromophenyl)-2-(3-ethynylanilino)ethanol?
The InChIKey is BKVRIKKORIWGPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrNO/c1-2-12-5-3-8-15(9-12)18-11-16(19)13-6-4-7-14(17)10-13/h1,3-10,16,18-19H,11H2.
What are the key properties of 1-(3-bromophenyl)-2-(3-ethynylanilino)ethanol?
1-(3-bromophenyl)-2-(3-ethynylanilino)ethanol has a molecular weight of 316.20 g/mol, XLogP of 3.58, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-2-(3-ethynylanilino)ethanol is sourced from PubChem (CID 60902934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).