(1R)-1-(3-ethynylphenyl)butan-1-amine

C12H15N — CID 55275077

IUPAC(1R)-1-(3-ethynylphenyl)butan-1-amine
SMILESC#Cc1cccc([C@H](N)CCC)c1
InChIInChI=1S/C12H15N/c1-3-6-12(13)11-8-5-7-10(4-2)9-11/h2,5,7-9,12H,3,6,13H2,1H3/t12-/m1/s1
InChIKeyWURSFOBJLLLJIQ-GFCCVEGCSA-N
MW173.26 g/mol
LogP2.47
Rot. Bonds3

About (1R)-1-(3-ethynylphenyl)butan-1-amine

(1R)-1-(3-ethynylphenyl)butan-1-amine (PubChem CID 55275077) has the molecular formula C12H15N and a molecular weight of 173.26 g/mol. Its IUPAC name is (1R)-1-(3-ethynylphenyl)butan-1-amine.

Molecular Properties

Compound Name(1R)-1-(3-ethynylphenyl)butan-1-amine
PubChem CID55275077
Molecular FormulaC12H15N
Molecular Weight173.26 g/mol
Exact Mass173.12
IUPAC Name(1R)-1-(3-ethynylphenyl)butan-1-amine
SMILESC#Cc1cccc([C@H](N)CCC)c1
InChIInChI=1S/C12H15N/c1-3-6-12(13)11-8-5-7-10(4-2)9-11/h2,5,7-9,12H,3,6,13H2,1H3/t12-/m1/s1
InChIKeyWURSFOBJLLLJIQ-GFCCVEGCSA-N
XLogP2.47
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.26
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(1S)-1-(3-fluorophenyl)butan-1-amine
CID 78961002
1-(3-fluorophenyl)butan-1-amine;hydrochloride
CID 86262882
1-(3-ethynylphenyl)ethanol
CID 163361172
1-(3-nitrophenyl)butan-1-amine
CID 43200371
(1S)-1-naphthalen-2-ylbutan-1-amine
CID 55254735
(1R)-1-(3-propan-2-ylphenyl)hexan-1-amine
CID 171211984
1-[3-(1-aminopropyl)phenyl]propan-1-amine
CID 20543882
(1S)-1-(3-phenylmethoxyphenyl)butan-1-amine
CID 139719271
methyl 3-[(1R)-1-aminobutyl]benzoate;hydrochloride
CID 171213742
N-[3-(1-aminoethyl)phenyl]-3-ethynylaniline
CID 129131490
1-[(1S)-1-(3-ethynylphenyl)ethyl]pyrazole
CID 141433628
(1R)-1-(3,4-dibromophenyl)butan-1-amine
CID 130673463

Frequently Asked Questions

What is the IUPAC name of (1R)-1-(3-ethynylphenyl)butan-1-amine?
The IUPAC name of (1R)-1-(3-ethynylphenyl)butan-1-amine (CID 55275077) is (1R)-1-(3-ethynylphenyl)butan-1-amine.
What is the SMILES notation for (1R)-1-(3-ethynylphenyl)butan-1-amine?
The canonical SMILES for (1R)-1-(3-ethynylphenyl)butan-1-amine is C#Cc1cccc([C@H](N)CCC)c1.
What is the InChIKey of (1R)-1-(3-ethynylphenyl)butan-1-amine?
The InChIKey is WURSFOBJLLLJIQ-GFCCVEGCSA-N. The full InChI is InChI=1S/C12H15N/c1-3-6-12(13)11-8-5-7-10(4-2)9-11/h2,5,7-9,12H,3,6,13H2,1H3/t12-/m1/s1.
What are the key properties of (1R)-1-(3-ethynylphenyl)butan-1-amine?
(1R)-1-(3-ethynylphenyl)butan-1-amine has a molecular weight of 173.26 g/mol, XLogP of 2.47, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(3-ethynylphenyl)butan-1-amine is sourced from PubChem (CID 55275077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).