N-[(1-methylsulfanylcyclopropyl)methyl]-1-(2-prop-2-ynoxyphenyl)methanamine

C15H19NOS — CID 107267261

IUPACN-[(1-methylsulfanylcyclopropyl)methyl]-1-(2-prop-2-ynoxyphenyl)methanamine
SMILESC#CCOc1ccccc1CNCC1(SC)CC1
InChIInChI=1S/C15H19NOS/c1-3-10-17-14-7-5-4-6-13(14)11-16-12-15(18-2)8-9-15/h1,4-7,16H,8-12H2,2H3
InChIKeyPVODJWZRLWEISL-UHFFFAOYSA-N
MW261.39 g/mol
LogP2.68
Rot. Bonds7

About N-[(1-methylsulfanylcyclopropyl)methyl]-1-(2-prop-2-ynoxyphenyl)methanamine

N-[(1-methylsulfanylcyclopropyl)methyl]-1-(2-prop-2-ynoxyphenyl)methanamine (PubChem CID 107267261) has the molecular formula C15H19NOS and a molecular weight of 261.39 g/mol. Its IUPAC name is N-[(1-methylsulfanylcyclopropyl)methyl]-1-(2-prop-2-ynoxyphenyl)methanamine.

Molecular Properties

Compound NameN-[(1-methylsulfanylcyclopropyl)methyl]-1-(2-prop-2-ynoxyphenyl)methanamine
PubChem CID107267261
Molecular FormulaC15H19NOS
Molecular Weight261.39 g/mol
Exact Mass261.12
IUPAC NameN-[(1-methylsulfanylcyclopropyl)methyl]-1-(2-prop-2-ynoxyphenyl)methanamine
SMILESC#CCOc1ccccc1CNCC1(SC)CC1
InChIInChI=1S/C15H19NOS/c1-3-10-17-14-7-5-4-6-13(14)11-16-12-15(18-2)8-9-15/h1,4-7,16H,8-12H2,2H3
InChIKeyPVODJWZRLWEISL-UHFFFAOYSA-N
XLogP2.68
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.39
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methylsulfanyl-N-[(2-prop-2-ynoxyphenyl)methyl]propan-1-amine
CID 113320318
2-[2-[[[1-(dimethylamino)cyclobutyl]methylamino]methyl]phenoxy]acetonitrile
CID 105414765
1-(2,3-dimethoxyphenyl)-N-[(1-methylsulfanylcyclopropyl)methyl]methanamine
CID 107267379
2-ethyl-N-[(2-prop-2-ynoxyphenyl)methyl]butan-1-amine
CID 115616903
2-[[(1-methylsulfanylcyclobutyl)methylamino]methyl]phenol
CID 107267118
1-methylsulfanyl-N-[(2-prop-2-ynoxyphenyl)methyl]propan-2-amine
CID 113472717
3-methyl-N-[(2-prop-2-ynoxyphenyl)methyl]but-2-en-1-amine
CID 103527938
N-[(2-prop-2-ynoxyphenyl)methyl]propan-2-amine
CID 28610201
2-[(2-prop-2-ynoxyphenyl)methylamino]acetamide
CID 28607461
2-methyl-3-[(2-prop-2-ynoxyphenyl)methylamino]propanenitrile
CID 62646548
2-phenyl-N-[(2-prop-2-ynoxyphenyl)methyl]propan-1-amine
CID 43078385
3-[[(2-prop-2-ynoxyphenyl)methylamino]methyl]cyclobutan-1-ol
CID 66004348

Frequently Asked Questions

What is the IUPAC name of N-[(1-methylsulfanylcyclopropyl)methyl]-1-(2-prop-2-ynoxyphenyl)methanamine?
The IUPAC name of N-[(1-methylsulfanylcyclopropyl)methyl]-1-(2-prop-2-ynoxyphenyl)methanamine (CID 107267261) is N-[(1-methylsulfanylcyclopropyl)methyl]-1-(2-prop-2-ynoxyphenyl)methanamine.
What is the SMILES notation for N-[(1-methylsulfanylcyclopropyl)methyl]-1-(2-prop-2-ynoxyphenyl)methanamine?
The canonical SMILES for N-[(1-methylsulfanylcyclopropyl)methyl]-1-(2-prop-2-ynoxyphenyl)methanamine is C#CCOc1ccccc1CNCC1(SC)CC1.
What is the InChIKey of N-[(1-methylsulfanylcyclopropyl)methyl]-1-(2-prop-2-ynoxyphenyl)methanamine?
The InChIKey is PVODJWZRLWEISL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NOS/c1-3-10-17-14-7-5-4-6-13(14)11-16-12-15(18-2)8-9-15/h1,4-7,16H,8-12H2,2H3.
What are the key properties of N-[(1-methylsulfanylcyclopropyl)methyl]-1-(2-prop-2-ynoxyphenyl)methanamine?
N-[(1-methylsulfanylcyclopropyl)methyl]-1-(2-prop-2-ynoxyphenyl)methanamine has a molecular weight of 261.39 g/mol, XLogP of 2.68, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-methylsulfanylcyclopropyl)methyl]-1-(2-prop-2-ynoxyphenyl)methanamine is sourced from PubChem (CID 107267261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).