N-[(4-prop-2-enoxyphenyl)methyl]-1-(thiolan-3-yl)methanamine

C15H21NOS — CID 107295418

IUPACN-[(4-prop-2-enoxyphenyl)methyl]-1-(thiolan-3-yl)methanamine
SMILESC=CCOc1ccc(CNCC2CCSC2)cc1
InChIInChI=1S/C15H21NOS/c1-2-8-17-15-5-3-13(4-6-15)10-16-11-14-7-9-18-12-14/h2-6,14,16H,1,7-12H2
InChIKeyFLPQQRSVIYOLOS-UHFFFAOYSA-N
MW263.41 g/mol
LogP3.09
Rot. Bonds7

About N-[(4-prop-2-enoxyphenyl)methyl]-1-(thiolan-3-yl)methanamine

N-[(4-prop-2-enoxyphenyl)methyl]-1-(thiolan-3-yl)methanamine (PubChem CID 107295418) has the molecular formula C15H21NOS and a molecular weight of 263.41 g/mol. Its IUPAC name is N-[(4-prop-2-enoxyphenyl)methyl]-1-(thiolan-3-yl)methanamine.

Molecular Properties

Compound NameN-[(4-prop-2-enoxyphenyl)methyl]-1-(thiolan-3-yl)methanamine
PubChem CID107295418
Molecular FormulaC15H21NOS
Molecular Weight263.41 g/mol
Exact Mass263.13
IUPAC NameN-[(4-prop-2-enoxyphenyl)methyl]-1-(thiolan-3-yl)methanamine
SMILESC=CCOc1ccc(CNCC2CCSC2)cc1
InChIInChI=1S/C15H21NOS/c1-2-8-17-15-5-3-13(4-6-15)10-16-11-14-7-9-18-12-14/h2-6,14,16H,1,7-12H2
InChIKeyFLPQQRSVIYOLOS-UHFFFAOYSA-N
XLogP3.09
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.41
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-pentoxyphenyl)methyl]-1-(thiolan-3-yl)methanamine
CID 107295288
N-[(4-bromophenyl)methyl]-1-(thiolan-3-yl)methanamine
CID 107131239
N-[(4-prop-2-enoxyphenyl)methyl]thian-4-amine
CID 115615614
1-(2-bicyclo[2.2.1]heptanyl)-N-[(4-prop-2-enoxyphenyl)methyl]methanamine
CID 63682074
N-[(6-methyl-3-pyridinyl)methyl]-1-(thiolan-3-yl)methanamine
CID 107132075
3-(cyclopropylmethoxy)-N-[(4-prop-2-enoxyphenyl)methyl]propan-1-amine
CID 28719822
1-cyclopentyl-2-[(4-prop-2-enoxyphenyl)methylamino]ethanol
CID 111425486
2-chloro-4-[(thiolan-3-ylmethylamino)methyl]phenol
CID 107295304
N-[(4-bromo-3-chlorophenyl)methyl]-1-(thiolan-3-yl)methanamine
CID 107302810
N-(1,3-benzodioxol-5-ylmethyl)-1-(thiolan-3-yl)methanamine
CID 107131270
N-[(4-propan-2-ylphenyl)methyl]-1-(thian-4-yl)methanamine
CID 113235575
1-(2,2-dimethyl-1,3-dioxolan-4-yl)-N-[(4-prop-2-enoxyphenyl)methyl]methanamine
CID 107386623

Frequently Asked Questions

What is the IUPAC name of N-[(4-prop-2-enoxyphenyl)methyl]-1-(thiolan-3-yl)methanamine?
The IUPAC name of N-[(4-prop-2-enoxyphenyl)methyl]-1-(thiolan-3-yl)methanamine (CID 107295418) is N-[(4-prop-2-enoxyphenyl)methyl]-1-(thiolan-3-yl)methanamine.
What is the SMILES notation for N-[(4-prop-2-enoxyphenyl)methyl]-1-(thiolan-3-yl)methanamine?
The canonical SMILES for N-[(4-prop-2-enoxyphenyl)methyl]-1-(thiolan-3-yl)methanamine is C=CCOc1ccc(CNCC2CCSC2)cc1.
What is the InChIKey of N-[(4-prop-2-enoxyphenyl)methyl]-1-(thiolan-3-yl)methanamine?
The InChIKey is FLPQQRSVIYOLOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NOS/c1-2-8-17-15-5-3-13(4-6-15)10-16-11-14-7-9-18-12-14/h2-6,14,16H,1,7-12H2.
What are the key properties of N-[(4-prop-2-enoxyphenyl)methyl]-1-(thiolan-3-yl)methanamine?
N-[(4-prop-2-enoxyphenyl)methyl]-1-(thiolan-3-yl)methanamine has a molecular weight of 263.41 g/mol, XLogP of 3.09, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-prop-2-enoxyphenyl)methyl]-1-(thiolan-3-yl)methanamine is sourced from PubChem (CID 107295418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).