N-[(3-cyclobutylphenyl)-(2-methylthiolan-2-yl)methyl]propan-1-amine

C19H29NS — CID 105189636

IUPACN-[(3-cyclobutylphenyl)-(2-methylthiolan-2-yl)methyl]propan-1-amine
SMILESCCCNC(c1cccc(C2CCC2)c1)C1(C)CCCS1
InChIInChI=1S/C19H29NS/c1-3-12-20-18(19(2)11-6-13-21-19)17-10-5-9-16(14-17)15-7-4-8-15/h5,9-10,14-15,18,20H,3-4,6-8,11-13H2,1-2H3
InChIKeyTUCRNSMXGCJCBA-UHFFFAOYSA-N
MW303.52 g/mol
LogP5.28
Rot. Bonds6

About N-[(3-cyclobutylphenyl)-(2-methylthiolan-2-yl)methyl]propan-1-amine

N-[(3-cyclobutylphenyl)-(2-methylthiolan-2-yl)methyl]propan-1-amine (PubChem CID 105189636) has the molecular formula C19H29NS and a molecular weight of 303.52 g/mol. Its IUPAC name is N-[(3-cyclobutylphenyl)-(2-methylthiolan-2-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(3-cyclobutylphenyl)-(2-methylthiolan-2-yl)methyl]propan-1-amine
PubChem CID105189636
Molecular FormulaC19H29NS
Molecular Weight303.52 g/mol
Exact Mass303.20
IUPAC NameN-[(3-cyclobutylphenyl)-(2-methylthiolan-2-yl)methyl]propan-1-amine
SMILESCCCNC(c1cccc(C2CCC2)c1)C1(C)CCCS1
InChIInChI=1S/C19H29NS/c1-3-12-20-18(19(2)11-6-13-21-19)17-10-5-9-16(14-17)15-7-4-8-15/h5,9-10,14-15,18,20H,3-4,6-8,11-13H2,1-2H3
InChIKeyTUCRNSMXGCJCBA-UHFFFAOYSA-N
XLogP5.28
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500303.52
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(2-methylthiolan-2-yl)-thiophen-2-ylmethyl]propan-1-amine
CID 105100681
N-[(4-ethoxyphenyl)-(2-methylthiolan-2-yl)methyl]propan-1-amine
CID 105140867
N-[(3-fluoro-5-methylphenyl)-(2-methylthiolan-2-yl)methyl]propan-1-amine
CID 105170078
N-[(3-cyclobutylphenyl)-cyclohexylmethyl]propan-1-amine
CID 114602717
1-(3-cyclobutylphenyl)-3-methyl-N-propylbutan-1-amine
CID 114602675
N-[1-(3-cyclobutylphenyl)-2-cyclopropylethyl]propan-1-amine
CID 114604146
N-[1-(3-cyclobutylphenyl)-2-propylsulfanylethyl]propan-1-amine
CID 114603243
N-[(1-methylpyrazol-4-yl)-(2-methylthiolan-2-yl)methyl]propan-1-amine
CID 105104750
N-[(3-cyclobutylphenyl)-(5-methylthiophen-2-yl)methyl]propan-1-amine
CID 105053686
1-(3-cyclobutylphenyl)-1-(1-ethoxycyclopentyl)-N-methylmethanamine
CID 114604846
1-(3-cyclobutylphenyl)-2-ethoxy-N-propylbutan-1-amine
CID 114604696
N-[(2-methylthiolan-2-yl)-(2-phenylcyclopropyl)methyl]propan-1-amine
CID 105189092

Frequently Asked Questions

What is the IUPAC name of N-[(3-cyclobutylphenyl)-(2-methylthiolan-2-yl)methyl]propan-1-amine?
The IUPAC name of N-[(3-cyclobutylphenyl)-(2-methylthiolan-2-yl)methyl]propan-1-amine (CID 105189636) is N-[(3-cyclobutylphenyl)-(2-methylthiolan-2-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(3-cyclobutylphenyl)-(2-methylthiolan-2-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(3-cyclobutylphenyl)-(2-methylthiolan-2-yl)methyl]propan-1-amine is CCCNC(c1cccc(C2CCC2)c1)C1(C)CCCS1.
What is the InChIKey of N-[(3-cyclobutylphenyl)-(2-methylthiolan-2-yl)methyl]propan-1-amine?
The InChIKey is TUCRNSMXGCJCBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NS/c1-3-12-20-18(19(2)11-6-13-21-19)17-10-5-9-16(14-17)15-7-4-8-15/h5,9-10,14-15,18,20H,3-4,6-8,11-13H2,1-2H3.
What are the key properties of N-[(3-cyclobutylphenyl)-(2-methylthiolan-2-yl)methyl]propan-1-amine?
N-[(3-cyclobutylphenyl)-(2-methylthiolan-2-yl)methyl]propan-1-amine has a molecular weight of 303.52 g/mol, XLogP of 5.28, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-cyclobutylphenyl)-(2-methylthiolan-2-yl)methyl]propan-1-amine is sourced from PubChem (CID 105189636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).