N-[[3-(2-methylpropyl)phenyl]-(thiolan-3-yl)methyl]propan-1-amine

C18H29NS — CID 105188104

IUPACN-[[3-(2-methylpropyl)phenyl]-(thiolan-3-yl)methyl]propan-1-amine
SMILESCCCNC(c1cccc(CC(C)C)c1)C1CCSC1
InChIInChI=1S/C18H29NS/c1-4-9-19-18(17-8-10-20-13-17)16-7-5-6-15(12-16)11-14(2)3/h5-7,12,14,17-19H,4,8-11,13H2,1-3H3
InChIKeyVWYIKKIOIGPHHL-UHFFFAOYSA-N
MW291.50 g/mol
LogP4.68
Rot. Bonds7

About N-[[3-(2-methylpropyl)phenyl]-(thiolan-3-yl)methyl]propan-1-amine

N-[[3-(2-methylpropyl)phenyl]-(thiolan-3-yl)methyl]propan-1-amine (PubChem CID 105188104) has the molecular formula C18H29NS and a molecular weight of 291.50 g/mol. Its IUPAC name is N-[[3-(2-methylpropyl)phenyl]-(thiolan-3-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[3-(2-methylpropyl)phenyl]-(thiolan-3-yl)methyl]propan-1-amine
PubChem CID105188104
Molecular FormulaC18H29NS
Molecular Weight291.50 g/mol
Exact Mass291.20
IUPAC NameN-[[3-(2-methylpropyl)phenyl]-(thiolan-3-yl)methyl]propan-1-amine
SMILESCCCNC(c1cccc(CC(C)C)c1)C1CCSC1
InChIInChI=1S/C18H29NS/c1-4-9-19-18(17-8-10-20-13-17)16-7-5-6-15(12-16)11-14(2)3/h5-7,12,14,17-19H,4,8-11,13H2,1-3H3
InChIKeyVWYIKKIOIGPHHL-UHFFFAOYSA-N
XLogP4.68
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.50
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(3-ethylphenyl)-(thiolan-3-yl)methyl]propan-1-amine
CID 105171150
N-[thiolan-3-yl-[3-(trifluoromethoxy)phenyl]methyl]propan-1-amine
CID 105145863
N-[1,4-dithian-2-yl-[3-(2-methylpropyl)phenyl]methyl]ethanamine
CID 116544805
N-[2-(3-methoxyphenyl)-1-(thiolan-3-yl)ethyl]propan-1-amine
CID 105133765
N-[[3-fluoro-4-(trifluoromethyl)phenyl]-(thiolan-3-yl)methyl]propan-1-amine
CID 107291699
N-[3-bicyclo[3.1.0]hexanyl-(3-propylphenyl)methyl]propan-1-amine
CID 105050218
N-[(2-methylphenyl)-(thiolan-3-yl)methyl]propan-1-amine
CID 105094654
N-[cyclopropyl-(3-fluorophenyl)methyl]propan-1-amine
CID 60818901
N-[(3-methylcyclohexyl)-[3-(2-methylpropyl)phenyl]methyl]ethanamine
CID 116544173
N-[(4-methylthiomorpholin-3-yl)-(3-propylphenyl)methyl]propan-1-amine
CID 106445558
N-[(2,4-difluorophenyl)-(thiolan-3-yl)methyl]propan-1-amine
CID 105143690
[3-(2-methylpropyl)phenyl]-(4-propan-2-ylcyclohexyl)methanamine
CID 116544545

Frequently Asked Questions

What is the IUPAC name of N-[[3-(2-methylpropyl)phenyl]-(thiolan-3-yl)methyl]propan-1-amine?
The IUPAC name of N-[[3-(2-methylpropyl)phenyl]-(thiolan-3-yl)methyl]propan-1-amine (CID 105188104) is N-[[3-(2-methylpropyl)phenyl]-(thiolan-3-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[[3-(2-methylpropyl)phenyl]-(thiolan-3-yl)methyl]propan-1-amine?
The canonical SMILES for N-[[3-(2-methylpropyl)phenyl]-(thiolan-3-yl)methyl]propan-1-amine is CCCNC(c1cccc(CC(C)C)c1)C1CCSC1.
What is the InChIKey of N-[[3-(2-methylpropyl)phenyl]-(thiolan-3-yl)methyl]propan-1-amine?
The InChIKey is VWYIKKIOIGPHHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NS/c1-4-9-19-18(17-8-10-20-13-17)16-7-5-6-15(12-16)11-14(2)3/h5-7,12,14,17-19H,4,8-11,13H2,1-3H3.
What are the key properties of N-[[3-(2-methylpropyl)phenyl]-(thiolan-3-yl)methyl]propan-1-amine?
N-[[3-(2-methylpropyl)phenyl]-(thiolan-3-yl)methyl]propan-1-amine has a molecular weight of 291.50 g/mol, XLogP of 4.68, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(2-methylpropyl)phenyl]-(thiolan-3-yl)methyl]propan-1-amine is sourced from PubChem (CID 105188104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).