cis-(1S,3R)-3-[[(1S)-1-(3-hydroxyphenyl)ethyl]amino]cyclopentane-1-carbonitrile

C14H18N2O — CID 125141418

IUPACcis-(1S,3R)-3-[[(1S)-1-(3-hydroxyphenyl)ethyl]amino]cyclopentane-1-carbonitrile
SMILESC[C@H](N[C@@H]1CC[C@H](C#N)C1)c1cccc(O)c1
InChIInChI=1S/C14H18N2O/c1-10(12-3-2-4-14(17)8-12)16-13-6-5-11(7-13)9-15/h2-4,8,10-11,13,16-17H,5-7H2,1H3/t10-,11-,13+/m0/s1
InChIKeyJQVJPVQSSRUJML-GMXVVIOVSA-N
MW230.31 g/mol
LogP2.74
Rot. Bonds3

About cis-(1S,3R)-3-[[(1S)-1-(3-hydroxyphenyl)ethyl]amino]cyclopentane-1-carbonitrile

cis-(1S,3R)-3-[[(1S)-1-(3-hydroxyphenyl)ethyl]amino]cyclopentane-1-carbonitrile (PubChem CID 125141418) has the molecular formula C14H18N2O and a molecular weight of 230.31 g/mol. Its IUPAC name is cis-(1S,3R)-3-[[(1S)-1-(3-hydroxyphenyl)ethyl]amino]cyclopentane-1-carbonitrile.

Molecular Properties

Compound Namecis-(1S,3R)-3-[[(1S)-1-(3-hydroxyphenyl)ethyl]amino]cyclopentane-1-carbonitrile
PubChem CID125141418
Molecular FormulaC14H18N2O
Molecular Weight230.31 g/mol
Exact Mass230.14
IUPAC Namecis-(1S,3R)-3-[[(1S)-1-(3-hydroxyphenyl)ethyl]amino]cyclopentane-1-carbonitrile
SMILESC[C@H](N[C@@H]1CC[C@H](C#N)C1)c1cccc(O)c1
InChIInChI=1S/C14H18N2O/c1-10(12-3-2-4-14(17)8-12)16-13-6-5-11(7-13)9-15/h2-4,8,10-11,13,16-17H,5-7H2,1H3/t10-,11-,13+/m0/s1
InChIKeyJQVJPVQSSRUJML-GMXVVIOVSA-N
XLogP2.74
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[1-(thian-4-ylamino)ethyl]phenol
CID 43748609
3-[1-[[3-(trifluoromethyl)cyclohexyl]amino]ethyl]phenol
CID 43747474
3-[1-(cyclobutylmethylamino)ethyl]phenol
CID 43298395
3-[1-[(1-propylpiperidin-4-yl)amino]ethyl]phenol
CID 43206699
3-[1-[(4-ethylcyclohexyl)amino]ethyl]benzonitrile
CID 61466987
3-[(1R)-1-[[(6R)-3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]amino]ethyl]phenol
CID 124627975
3-[1-[(4-methylcyclohexyl)amino]ethyl]benzonitrile
CID 43761537
3-[1-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]ethyl]phenol
CID 43791625
3-[1-(hydroxyamino)ethyl]phenol
CID 82684421
methyl 2-[4-[1-(3-hydroxyphenyl)ethylamino]piperidin-1-yl]acetate
CID 91648625
3-[1-(3-cyanophenyl)ethylamino]cyclohexane-1-carboxylic acid
CID 65066622
3-[1-[1-(3-hydroxyphenyl)ethylamino]ethyl]benzonitrile
CID 43791627

Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-3-[[(1S)-1-(3-hydroxyphenyl)ethyl]amino]cyclopentane-1-carbonitrile?
The IUPAC name of cis-(1S,3R)-3-[[(1S)-1-(3-hydroxyphenyl)ethyl]amino]cyclopentane-1-carbonitrile (CID 125141418) is cis-(1S,3R)-3-[[(1S)-1-(3-hydroxyphenyl)ethyl]amino]cyclopentane-1-carbonitrile.
What is the SMILES notation for cis-(1S,3R)-3-[[(1S)-1-(3-hydroxyphenyl)ethyl]amino]cyclopentane-1-carbonitrile?
The canonical SMILES for cis-(1S,3R)-3-[[(1S)-1-(3-hydroxyphenyl)ethyl]amino]cyclopentane-1-carbonitrile is C[C@H](N[C@@H]1CC[C@H](C#N)C1)c1cccc(O)c1.
What is the InChIKey of cis-(1S,3R)-3-[[(1S)-1-(3-hydroxyphenyl)ethyl]amino]cyclopentane-1-carbonitrile?
The InChIKey is JQVJPVQSSRUJML-GMXVVIOVSA-N. The full InChI is InChI=1S/C14H18N2O/c1-10(12-3-2-4-14(17)8-12)16-13-6-5-11(7-13)9-15/h2-4,8,10-11,13,16-17H,5-7H2,1H3/t10-,11-,13+/m0/s1.
What are the key properties of cis-(1S,3R)-3-[[(1S)-1-(3-hydroxyphenyl)ethyl]amino]cyclopentane-1-carbonitrile?
cis-(1S,3R)-3-[[(1S)-1-(3-hydroxyphenyl)ethyl]amino]cyclopentane-1-carbonitrile has a molecular weight of 230.31 g/mol, XLogP of 2.74, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-3-[[(1S)-1-(3-hydroxyphenyl)ethyl]amino]cyclopentane-1-carbonitrile is sourced from PubChem (CID 125141418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).