3-[[4-[(cyclopropylamino)methyl]phenyl]sulfanylmethyl]pentan-3-ol

C16H25NOS — CID 114497079

IUPAC3-[[4-[(cyclopropylamino)methyl]phenyl]sulfanylmethyl]pentan-3-ol
SMILESCCC(O)(CC)CSc1ccc(CNC2CC2)cc1
InChIInChI=1S/C16H25NOS/c1-3-16(18,4-2)12-19-15-9-5-13(6-10-15)11-17-14-7-8-14/h5-6,9-10,14,17-18H,3-4,7-8,11-12H2,1-2H3
InChIKeyQFGLJJQPCCDEGL-UHFFFAOYSA-N
MW279.45 g/mol
LogP3.58
Rot. Bonds8

About 3-[[4-[(cyclopropylamino)methyl]phenyl]sulfanylmethyl]pentan-3-ol

3-[[4-[(cyclopropylamino)methyl]phenyl]sulfanylmethyl]pentan-3-ol (PubChem CID 114497079) has the molecular formula C16H25NOS and a molecular weight of 279.45 g/mol. Its IUPAC name is 3-[[4-[(cyclopropylamino)methyl]phenyl]sulfanylmethyl]pentan-3-ol.

Molecular Properties

Compound Name3-[[4-[(cyclopropylamino)methyl]phenyl]sulfanylmethyl]pentan-3-ol
PubChem CID114497079
Molecular FormulaC16H25NOS
Molecular Weight279.45 g/mol
Exact Mass279.17
IUPAC Name3-[[4-[(cyclopropylamino)methyl]phenyl]sulfanylmethyl]pentan-3-ol
SMILESCCC(O)(CC)CSc1ccc(CNC2CC2)cc1
InChIInChI=1S/C16H25NOS/c1-3-16(18,4-2)12-19-15-9-5-13(6-10-15)11-17-14-7-8-14/h5-6,9-10,14,17-18H,3-4,7-8,11-12H2,1-2H3
InChIKeyQFGLJJQPCCDEGL-UHFFFAOYSA-N
XLogP3.58
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.45
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[4-[(tert-butylamino)methyl]phenyl]sulfanylmethyl]pentan-3-ol
CID 114497082
N-[[4-(2-methylpropylsulfanyl)phenyl]methyl]cyclopropanamine
CID 63807786
N-[[4-(3-ethylsulfanylpropylsulfanyl)phenyl]methyl]cyclopropanamine
CID 113474406
3-[4-[(cyclopropylamino)methyl]phenyl]sulfanyl-N-methylpropanamide
CID 113384882
N-[[4-(2-methylsulfonylethylsulfanyl)phenyl]methyl]cyclopropanamine
CID 63805871
methyl 2-[1-[[4-[(cyclopropylamino)methyl]phenyl]sulfanylmethyl]cyclopropyl]acetate
CID 107778347
N-[(4-phenylsulfanylphenyl)methyl]cyclopropanamine
CID 63805737
N-[(4-ethylphenyl)sulfanylmethyl]cyclopropanamine
CID 117032934
4-[(4-butan-2-ylphenyl)methylamino]cyclohexan-1-ol
CID 115149482
N-[(4-propan-2-ylphenyl)methyl]cyclopropanamine
CID 4723387
N-[[4-(4-bromophenyl)sulfanylphenyl]methyl]cyclopropanamine
CID 55240005
N-[(4-methylsulfanylphenyl)methyl]cycloheptanamine
CID 4722425

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(cyclopropylamino)methyl]phenyl]sulfanylmethyl]pentan-3-ol?
The IUPAC name of 3-[[4-[(cyclopropylamino)methyl]phenyl]sulfanylmethyl]pentan-3-ol (CID 114497079) is 3-[[4-[(cyclopropylamino)methyl]phenyl]sulfanylmethyl]pentan-3-ol.
What is the SMILES notation for 3-[[4-[(cyclopropylamino)methyl]phenyl]sulfanylmethyl]pentan-3-ol?
The canonical SMILES for 3-[[4-[(cyclopropylamino)methyl]phenyl]sulfanylmethyl]pentan-3-ol is CCC(O)(CC)CSc1ccc(CNC2CC2)cc1.
What is the InChIKey of 3-[[4-[(cyclopropylamino)methyl]phenyl]sulfanylmethyl]pentan-3-ol?
The InChIKey is QFGLJJQPCCDEGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NOS/c1-3-16(18,4-2)12-19-15-9-5-13(6-10-15)11-17-14-7-8-14/h5-6,9-10,14,17-18H,3-4,7-8,11-12H2,1-2H3.
What are the key properties of 3-[[4-[(cyclopropylamino)methyl]phenyl]sulfanylmethyl]pentan-3-ol?
3-[[4-[(cyclopropylamino)methyl]phenyl]sulfanylmethyl]pentan-3-ol has a molecular weight of 279.45 g/mol, XLogP of 3.58, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(cyclopropylamino)methyl]phenyl]sulfanylmethyl]pentan-3-ol is sourced from PubChem (CID 114497079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).