cis-(1S,3S)-3-benzyl-N-[(2R)-1-[(S)-methylsulfinyl]propan-2-yl]cyclopentan-1-amine

C16H25NOS — CID 129429773

IUPACcis-(1S,3S)-3-benzyl-N-[(2R)-1-[(S)-methylsulfinyl]propan-2-yl]cyclopentan-1-amine
SMILESC[C@H](C[S@](C)=O)N[C@H]1CC[C@@H](Cc2ccccc2)C1
InChIInChI=1S/C16H25NOS/c1-13(12-19(2)18)17-16-9-8-15(11-16)10-14-6-4-3-5-7-14/h3-7,13,15-17H,8-12H2,1-2H3/t13-,15+,16+,19+/m1/s1
InChIKeyICKOUAFUHCMKPK-UEABVUSTSA-N
MW279.45 g/mol
LogP2.75
Rot. Bonds6

About cis-(1S,3S)-3-benzyl-N-[(2R)-1-[(S)-methylsulfinyl]propan-2-yl]cyclopentan-1-amine

cis-(1S,3S)-3-benzyl-N-[(2R)-1-[(S)-methylsulfinyl]propan-2-yl]cyclopentan-1-amine (PubChem CID 129429773) has the molecular formula C16H25NOS and a molecular weight of 279.45 g/mol. Its IUPAC name is cis-(1S,3S)-3-benzyl-N-[(2R)-1-[(S)-methylsulfinyl]propan-2-yl]cyclopentan-1-amine.

Molecular Properties

Compound Namecis-(1S,3S)-3-benzyl-N-[(2R)-1-[(S)-methylsulfinyl]propan-2-yl]cyclopentan-1-amine
PubChem CID129429773
Molecular FormulaC16H25NOS
Molecular Weight279.45 g/mol
Exact Mass279.17
IUPAC Namecis-(1S,3S)-3-benzyl-N-[(2R)-1-[(S)-methylsulfinyl]propan-2-yl]cyclopentan-1-amine
SMILESC[C@H](C[S@](C)=O)N[C@H]1CC[C@@H](Cc2ccccc2)C1
InChIInChI=1S/C16H25NOS/c1-13(12-19(2)18)17-16-9-8-15(11-16)10-14-6-4-3-5-7-14/h3-7,13,15-17H,8-12H2,1-2H3/t13-,15+,16+,19+/m1/s1
InChIKeyICKOUAFUHCMKPK-UEABVUSTSA-N
XLogP2.75
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.45
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze cis-(1S,3S)-3-benzyl-N-[(2R)-1-[(S)-methylsulfinyl]propan-2-yl]cyclopentan-1-amine with MolForge

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Related Compounds

N-(1-methylsulfinylpropan-2-yl)-2,3-dihydro-1H-inden-2-amine
CID 104537653
(2R)-2-[(3-benzylcyclopentyl)amino]-3-phenylpropanoic acid
CID 122037860
N,3-dibenzylcyclopentan-1-amine
CID 123575298
N-(1-methylsulfinylpropan-2-yl)cyclobutanamine
CID 104530811
1-[(1R,3R)-3-benzylcyclopentyl]ethanone
CID 159558232
N-(1-methylsulfinylpropan-2-yl)-4-(trifluoromethyl)cyclohexan-1-amine
CID 113460023
[1-[[(1R,3S)-3-benzylcyclopentyl]amino]cyclopropyl]methanol
CID 99825740
cyclopropylmethylbenzene;ethane;methane
CID 142248267
trans-(1R,3R)-3-benzyl-N-[(2S)-3-oxobutan-2-yl]cyclopentane-1-carboxamide
CID 157423820
[3-(2-methylpropyl)cyclohexyl]methylbenzene
CID 154060478
cis-(1S,3S)-3-benzyl-N-(pyrimidin-5-ylmethyl)cyclopentan-1-amine
CID 99828152
N-(1-methylsulfinylpropan-2-yl)-1,4-dioxaspiro[4.5]decan-8-amine
CID 104814286

Frequently Asked Questions

What is the IUPAC name of cis-(1S,3S)-3-benzyl-N-[(2R)-1-[(S)-methylsulfinyl]propan-2-yl]cyclopentan-1-amine?
The IUPAC name of cis-(1S,3S)-3-benzyl-N-[(2R)-1-[(S)-methylsulfinyl]propan-2-yl]cyclopentan-1-amine (CID 129429773) is cis-(1S,3S)-3-benzyl-N-[(2R)-1-[(S)-methylsulfinyl]propan-2-yl]cyclopentan-1-amine.
What is the SMILES notation for cis-(1S,3S)-3-benzyl-N-[(2R)-1-[(S)-methylsulfinyl]propan-2-yl]cyclopentan-1-amine?
The canonical SMILES for cis-(1S,3S)-3-benzyl-N-[(2R)-1-[(S)-methylsulfinyl]propan-2-yl]cyclopentan-1-amine is C[C@H](C[S@](C)=O)N[C@H]1CC[C@@H](Cc2ccccc2)C1.
What is the InChIKey of cis-(1S,3S)-3-benzyl-N-[(2R)-1-[(S)-methylsulfinyl]propan-2-yl]cyclopentan-1-amine?
The InChIKey is ICKOUAFUHCMKPK-UEABVUSTSA-N. The full InChI is InChI=1S/C16H25NOS/c1-13(12-19(2)18)17-16-9-8-15(11-16)10-14-6-4-3-5-7-14/h3-7,13,15-17H,8-12H2,1-2H3/t13-,15+,16+,19+/m1/s1.
What are the key properties of cis-(1S,3S)-3-benzyl-N-[(2R)-1-[(S)-methylsulfinyl]propan-2-yl]cyclopentan-1-amine?
cis-(1S,3S)-3-benzyl-N-[(2R)-1-[(S)-methylsulfinyl]propan-2-yl]cyclopentan-1-amine has a molecular weight of 279.45 g/mol, XLogP of 2.75, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3S)-3-benzyl-N-[(2R)-1-[(S)-methylsulfinyl]propan-2-yl]cyclopentan-1-amine is sourced from PubChem (CID 129429773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).