[2-[2-(aminomethyl)-6-chloro-4-(3-phenylmethoxyprop-1-ynyl)phenyl]sulfanyl-3-pyridinyl]methanol

C23H21ClN2O2S — CID 129078853

IUPAC[2-[2-(aminomethyl)-6-chloro-4-(3-phenylmethoxyprop-1-ynyl)phenyl]sulfanyl-3-pyridinyl]methanol
SMILESNCc1cc(C#CCOCc2ccccc2)cc(Cl)c1Sc1ncccc1CO
InChIInChI=1S/C23H21ClN2O2S/c24-21-13-18(8-5-11-28-16-17-6-2-1-3-7-17)12-20(14-25)22(21)29-23-19(15-27)9-4-10-26-23/h1-4,6-7,9-10,12-13,27H,11,14-16,25H2
InChIKeyFSVABQMICSQCPC-UHFFFAOYSA-N
MW424.95 g/mol
LogP4.41
Rot. Bonds7

About [2-[2-(aminomethyl)-6-chloro-4-(3-phenylmethoxyprop-1-ynyl)phenyl]sulfanyl-3-pyridinyl]methanol

[2-[2-(aminomethyl)-6-chloro-4-(3-phenylmethoxyprop-1-ynyl)phenyl]sulfanyl-3-pyridinyl]methanol (PubChem CID 129078853) has the molecular formula C23H21ClN2O2S and a molecular weight of 424.95 g/mol. Its IUPAC name is [2-[2-(aminomethyl)-6-chloro-4-(3-phenylmethoxyprop-1-ynyl)phenyl]sulfanyl-3-pyridinyl]methanol.

Molecular Properties

Compound Name[2-[2-(aminomethyl)-6-chloro-4-(3-phenylmethoxyprop-1-ynyl)phenyl]sulfanyl-3-pyridinyl]methanol
PubChem CID129078853
Molecular FormulaC23H21ClN2O2S
Molecular Weight424.95 g/mol
Exact Mass424.10
IUPAC Name[2-[2-(aminomethyl)-6-chloro-4-(3-phenylmethoxyprop-1-ynyl)phenyl]sulfanyl-3-pyridinyl]methanol
SMILESNCc1cc(C#CCOCc2ccccc2)cc(Cl)c1Sc1ncccc1CO
InChIInChI=1S/C23H21ClN2O2S/c24-21-13-18(8-5-11-28-16-17-6-2-1-3-7-17)12-20(14-25)22(21)29-23-19(15-27)9-4-10-26-23/h1-4,6-7,9-10,12-13,27H,11,14-16,25H2
InChIKeyFSVABQMICSQCPC-UHFFFAOYSA-N
XLogP4.41
TPSA68.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.95
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-[2-(aminomethyl)-6-chloro-4-(2-fluoro-4-pyridinyl)phenyl]sulfanyl-3-pyridinyl]methanol;hydrochloride
CID 129079156
[2-[2-(aminomethyl)-6-chloro-4-(4-methylsulfonylphenyl)phenyl]sulfanyl-3-pyridinyl]methanol
CID 129079099
[2-[2-(aminomethyl)-6-chloro-4-imidazol-1-ylphenyl]sulfanyl-3-pyridinyl]methanol;hydrochloride
CID 129078923
[2-[2-(aminomethyl)-6-chloro-3-phenylphenyl]sulfanyl-3-pyridinyl]methanol;hydrochloride
CID 129079624
[2-[2-(aminomethyl)-6-chloro-4-(3,6-dihydro-2H-pyran-4-yl)phenyl]sulfanyl-3-pyridinyl]methanol
CID 129079454
[2-[2-(aminomethyl)-3-bromo-6-chlorophenyl]sulfanyl-3-pyridinyl]methanol;hydrochloride
CID 129079381
[2-[2-(aminomethyl)-6-chloro-3-pyridin-4-ylphenyl]sulfanyl-3-pyridinyl]methanol
CID 129078938
2-(3-phenylprop-2-ynoxymethyl)pyridine
CID 10998645
[3-chloro-4-(3-phenylprop-2-ynoxy)phenyl]methanol
CID 62338839
[2-(phenylmethoxymethyl)phenyl]methanol
CID 54193166
(2-phenylmethoxy-3-pyridinyl)methanol
CID 59210835
[2-[2-(aminomethyl)-6-chloro-4-(2-chloro-4-pyridinyl)phenyl]sulfanyl-3-pyridinyl] formate
CID 175543505

Frequently Asked Questions

What is the IUPAC name of [2-[2-(aminomethyl)-6-chloro-4-(3-phenylmethoxyprop-1-ynyl)phenyl]sulfanyl-3-pyridinyl]methanol?
The IUPAC name of [2-[2-(aminomethyl)-6-chloro-4-(3-phenylmethoxyprop-1-ynyl)phenyl]sulfanyl-3-pyridinyl]methanol (CID 129078853) is [2-[2-(aminomethyl)-6-chloro-4-(3-phenylmethoxyprop-1-ynyl)phenyl]sulfanyl-3-pyridinyl]methanol.
What is the SMILES notation for [2-[2-(aminomethyl)-6-chloro-4-(3-phenylmethoxyprop-1-ynyl)phenyl]sulfanyl-3-pyridinyl]methanol?
The canonical SMILES for [2-[2-(aminomethyl)-6-chloro-4-(3-phenylmethoxyprop-1-ynyl)phenyl]sulfanyl-3-pyridinyl]methanol is NCc1cc(C#CCOCc2ccccc2)cc(Cl)c1Sc1ncccc1CO.
What is the InChIKey of [2-[2-(aminomethyl)-6-chloro-4-(3-phenylmethoxyprop-1-ynyl)phenyl]sulfanyl-3-pyridinyl]methanol?
The InChIKey is FSVABQMICSQCPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN2O2S/c24-21-13-18(8-5-11-28-16-17-6-2-1-3-7-17)12-20(14-25)22(21)29-23-19(15-27)9-4-10-26-23/h1-4,6-7,9-10,12-13,27H,11,14-16,25H2.
What are the key properties of [2-[2-(aminomethyl)-6-chloro-4-(3-phenylmethoxyprop-1-ynyl)phenyl]sulfanyl-3-pyridinyl]methanol?
[2-[2-(aminomethyl)-6-chloro-4-(3-phenylmethoxyprop-1-ynyl)phenyl]sulfanyl-3-pyridinyl]methanol has a molecular weight of 424.95 g/mol, XLogP of 4.41, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(aminomethyl)-6-chloro-4-(3-phenylmethoxyprop-1-ynyl)phenyl]sulfanyl-3-pyridinyl]methanol is sourced from PubChem (CID 129078853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).