N-[(4-tert-butylphenyl)-(thiolan-2-yl)methyl]propan-1-amine

C18H29NS — CID 80626646

IUPACN-[(4-tert-butylphenyl)-(thiolan-2-yl)methyl]propan-1-amine
SMILESCCCNC(c1ccc(C(C)(C)C)cc1)C1CCCS1
InChIInChI=1S/C18H29NS/c1-5-12-19-17(16-7-6-13-20-16)14-8-10-15(11-9-14)18(2,3)4/h8-11,16-17,19H,5-7,12-13H2,1-4H3
InChIKeyRLQUCRGMKWNUPO-UHFFFAOYSA-N
MW291.50 g/mol
LogP4.92
Rot. Bonds5

About N-[(4-tert-butylphenyl)-(thiolan-2-yl)methyl]propan-1-amine

N-[(4-tert-butylphenyl)-(thiolan-2-yl)methyl]propan-1-amine (PubChem CID 80626646) has the molecular formula C18H29NS and a molecular weight of 291.50 g/mol. Its IUPAC name is N-[(4-tert-butylphenyl)-(thiolan-2-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(4-tert-butylphenyl)-(thiolan-2-yl)methyl]propan-1-amine
PubChem CID80626646
Molecular FormulaC18H29NS
Molecular Weight291.50 g/mol
Exact Mass291.20
IUPAC NameN-[(4-tert-butylphenyl)-(thiolan-2-yl)methyl]propan-1-amine
SMILESCCCNC(c1ccc(C(C)(C)C)cc1)C1CCCS1
InChIInChI=1S/C18H29NS/c1-5-12-19-17(16-7-6-13-20-16)14-8-10-15(11-9-14)18(2,3)4/h8-11,16-17,19H,5-7,12-13H2,1-4H3
InChIKeyRLQUCRGMKWNUPO-UHFFFAOYSA-N
XLogP4.92
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.50
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[thian-2-yl-[4-(trifluoromethyl)phenyl]methyl]propan-1-amine
CID 80626465
N-[(4-tert-butylphenyl)-(1,4-dithian-2-yl)methyl]propan-1-amine
CID 79961294
N-[thiolan-2-yl-[4-(trifluoromethyl)phenyl]methyl]ethanamine
CID 80626863
N-[furan-3-yl(thiolan-2-yl)methyl]propan-1-amine
CID 80627639
N-[(4-ethoxyphenyl)-(thian-2-yl)methyl]propan-1-amine
CID 80627828
N-[(3,5-dimethylphenyl)-(thiolan-2-yl)methyl]propan-1-amine
CID 80626640
N-[thiolan-2-yl-[3-(trifluoromethyl)phenyl]methyl]propan-1-amine
CID 80626433
N-[(3-fluoro-5-methylphenyl)-(thiolan-2-yl)methyl]propan-1-amine
CID 80627878
N-[naphthalen-1-yl(thiolan-2-yl)methyl]propan-1-amine
CID 80627227
N-[2,3-dihydro-1-benzofuran-5-yl(thian-2-yl)methyl]propan-1-amine
CID 104542771
N-[(2-methylpyrazol-3-yl)-(thiolan-2-yl)methyl]propan-1-amine
CID 80627643
N-[(2,4-difluorophenyl)-(thiolan-2-yl)methyl]propan-1-amine
CID 80627749

Frequently Asked Questions

What is the IUPAC name of N-[(4-tert-butylphenyl)-(thiolan-2-yl)methyl]propan-1-amine?
The IUPAC name of N-[(4-tert-butylphenyl)-(thiolan-2-yl)methyl]propan-1-amine (CID 80626646) is N-[(4-tert-butylphenyl)-(thiolan-2-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(4-tert-butylphenyl)-(thiolan-2-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(4-tert-butylphenyl)-(thiolan-2-yl)methyl]propan-1-amine is CCCNC(c1ccc(C(C)(C)C)cc1)C1CCCS1.
What is the InChIKey of N-[(4-tert-butylphenyl)-(thiolan-2-yl)methyl]propan-1-amine?
The InChIKey is RLQUCRGMKWNUPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NS/c1-5-12-19-17(16-7-6-13-20-16)14-8-10-15(11-9-14)18(2,3)4/h8-11,16-17,19H,5-7,12-13H2,1-4H3.
What are the key properties of N-[(4-tert-butylphenyl)-(thiolan-2-yl)methyl]propan-1-amine?
N-[(4-tert-butylphenyl)-(thiolan-2-yl)methyl]propan-1-amine has a molecular weight of 291.50 g/mol, XLogP of 4.92, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-tert-butylphenyl)-(thiolan-2-yl)methyl]propan-1-amine is sourced from PubChem (CID 80626646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).