(3R)-3-amino-3-(3-ethynylphenyl)butan-1-ol

C12H15NO — CID 131165624

IUPAC(3R)-3-amino-3-(3-ethynylphenyl)butan-1-ol
SMILESC#Cc1cccc([C@](C)(N)CCO)c1
InChIInChI=1S/C12H15NO/c1-3-10-5-4-6-11(9-10)12(2,13)7-8-14/h1,4-6,9,14H,7-8,13H2,2H3/t12-/m1/s1
InChIKeyNPFBXWSSQWKBRL-GFCCVEGCSA-N
MW189.26 g/mol
LogP1.22
Rot. Bonds3

About (3R)-3-amino-3-(3-ethynylphenyl)butan-1-ol

(3R)-3-amino-3-(3-ethynylphenyl)butan-1-ol (PubChem CID 131165624) has the molecular formula C12H15NO and a molecular weight of 189.26 g/mol. Its IUPAC name is (3R)-3-amino-3-(3-ethynylphenyl)butan-1-ol.

Molecular Properties

Compound Name(3R)-3-amino-3-(3-ethynylphenyl)butan-1-ol
PubChem CID131165624
Molecular FormulaC12H15NO
Molecular Weight189.26 g/mol
Exact Mass189.12
IUPAC Name(3R)-3-amino-3-(3-ethynylphenyl)butan-1-ol
SMILESC#Cc1cccc([C@](C)(N)CCO)c1
InChIInChI=1S/C12H15NO/c1-3-10-5-4-6-11(9-10)12(2,13)7-8-14/h1,4-6,9,14H,7-8,13H2,2H3/t12-/m1/s1
InChIKeyNPFBXWSSQWKBRL-GFCCVEGCSA-N
XLogP1.22
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.26
LogP ≤ 51.22
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

(3R)-3-amino-3-phenylbutan-1-ol
CID 96656008
3-amino-3-(3,4-dimethylphenyl)butan-1-ol
CID 65239742
3-amino-3-naphthalen-2-ylbutan-1-ol
CID 65239621
(2S)-2-amino-2-(4-ethynylphenyl)propan-1-ol
CID 130654759
4-amino-4-(3-bromophenyl)pentan-1-ol
CID 116861781
(3S)-3-amino-3-(3,5-dimethylphenyl)butan-1-ol
CID 131048662
1-ethynyl-3-[2-(3-ethynylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzene
CID 14513202
3-amino-3-(4-bromo-3-iodophenyl)butan-1-ol
CID 130041409
(3S)-3-amino-3-(3-bromo-4-chlorophenyl)butan-1-ol
CID 131215490
1-(3-ethynylphenyl)-3-(4-hydroxy-2,2-dimethylbutyl)urea
CID 111473534
2-amino-2-(3-ethylphenyl)propan-1-ol
CID 55294945
(2S)-2-amino-2-(3-bromophenyl)propan-1-ol
CID 66931490

Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-3-(3-ethynylphenyl)butan-1-ol?
The IUPAC name of (3R)-3-amino-3-(3-ethynylphenyl)butan-1-ol (CID 131165624) is (3R)-3-amino-3-(3-ethynylphenyl)butan-1-ol.
What is the SMILES notation for (3R)-3-amino-3-(3-ethynylphenyl)butan-1-ol?
The canonical SMILES for (3R)-3-amino-3-(3-ethynylphenyl)butan-1-ol is C#Cc1cccc([C@](C)(N)CCO)c1.
What is the InChIKey of (3R)-3-amino-3-(3-ethynylphenyl)butan-1-ol?
The InChIKey is NPFBXWSSQWKBRL-GFCCVEGCSA-N. The full InChI is InChI=1S/C12H15NO/c1-3-10-5-4-6-11(9-10)12(2,13)7-8-14/h1,4-6,9,14H,7-8,13H2,2H3/t12-/m1/s1.
What are the key properties of (3R)-3-amino-3-(3-ethynylphenyl)butan-1-ol?
(3R)-3-amino-3-(3-ethynylphenyl)butan-1-ol has a molecular weight of 189.26 g/mol, XLogP of 1.22, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-3-(3-ethynylphenyl)butan-1-ol is sourced from PubChem (CID 131165624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).