1-amino-2-phenylethanethiol;1-phenylpropan-2-amine

C17H24N2S — CID 160760295

IUPAC1-amino-2-phenylethanethiol;1-phenylpropan-2-amine
SMILESCC(N)Cc1ccccc1.NC(S)Cc1ccccc1
InChIInChI=1S/C9H13N.C8H11NS/c1-8(10)7-9-5-3-2-4-6-9;9-8(10)6-7-4-2-1-3-5-7/h2-6,8H,7,10H2,1H3;1-5,8,10H,6,9H2
InChIKeyRXYXIWADYMJUHM-UHFFFAOYSA-N
MW288.46 g/mol
LogP3.02
Rot. Bonds4

About 1-amino-2-phenylethanethiol;1-phenylpropan-2-amine

1-amino-2-phenylethanethiol;1-phenylpropan-2-amine (PubChem CID 160760295) has the molecular formula C17H24N2S and a molecular weight of 288.46 g/mol. Its IUPAC name is 1-amino-2-phenylethanethiol;1-phenylpropan-2-amine.

Molecular Properties

Compound Name1-amino-2-phenylethanethiol;1-phenylpropan-2-amine
PubChem CID160760295
Molecular FormulaC17H24N2S
Molecular Weight288.46 g/mol
Exact Mass288.17
IUPAC Name1-amino-2-phenylethanethiol;1-phenylpropan-2-amine
SMILESCC(N)Cc1ccccc1.NC(S)Cc1ccccc1
InChIInChI=1S/C9H13N.C8H11NS/c1-8(10)7-9-5-3-2-4-6-9;9-8(10)6-7-4-2-1-3-5-7/h2-6,8H,7,10H2,1H3;1-5,8,10H,6,9H2
InChIKeyRXYXIWADYMJUHM-UHFFFAOYSA-N
XLogP3.02
TPSA52.04 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.46
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

λ2-plumbane;1-phenylpropan-2-amine
CID 174896483
azane;1-phenylpropan-2-amine
CID 67350534
potassium;1-phenylpropan-2-amine;iodide
CID 70390373
λ2-plumbane;bis((2S)-1-phenylpropan-2-amine);sulfuric acid
CID 173242520
(2R)-1-phenylpropan-2-amine;phosphoric acid
CID 76961595
methanesulfonic acid;1-phenylpropan-2-amine
CID 173025540
tris(2-aminoacetic acid);1-phenylpropan-2-amine
CID 66730614
methanesulfonic acid;(2S)-1-phenylpropan-2-amine
CID 87182702
N-deuterio-1-phenylpropan-2-amine
CID 54017748
4-(2-aminopropyl)-N-[4-(2-aminopropyl)phenyl]-N-phenylaniline
CID 170864530
(2S)-2-amino-3-hydroxypropanoic acid;1-phenylpropan-2-amine
CID 66730568
(2R)-3-methyl-1-phenylbutan-2-amine
CID 11390020

Frequently Asked Questions

What is the IUPAC name of 1-amino-2-phenylethanethiol;1-phenylpropan-2-amine?
The IUPAC name of 1-amino-2-phenylethanethiol;1-phenylpropan-2-amine (CID 160760295) is 1-amino-2-phenylethanethiol;1-phenylpropan-2-amine.
What is the SMILES notation for 1-amino-2-phenylethanethiol;1-phenylpropan-2-amine?
The canonical SMILES for 1-amino-2-phenylethanethiol;1-phenylpropan-2-amine is CC(N)Cc1ccccc1.NC(S)Cc1ccccc1.
What is the InChIKey of 1-amino-2-phenylethanethiol;1-phenylpropan-2-amine?
The InChIKey is RXYXIWADYMJUHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N.C8H11NS/c1-8(10)7-9-5-3-2-4-6-9;9-8(10)6-7-4-2-1-3-5-7/h2-6,8H,7,10H2,1H3;1-5,8,10H,6,9H2.
What are the key properties of 1-amino-2-phenylethanethiol;1-phenylpropan-2-amine?
1-amino-2-phenylethanethiol;1-phenylpropan-2-amine has a molecular weight of 288.46 g/mol, XLogP of 3.02, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-2-phenylethanethiol;1-phenylpropan-2-amine is sourced from PubChem (CID 160760295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).