3-[[6-[(1S)-1-hydroxypropyl]-3-pyridinyl]-methylamino]benzonitrile

C16H17N3O — CID 103938718

IUPAC3-[[6-[(1S)-1-hydroxypropyl]-3-pyridinyl]-methylamino]benzonitrile
SMILESCC[C@H](O)c1ccc(N(C)c2cccc(C#N)c2)cn1
InChIInChI=1S/C16H17N3O/c1-3-16(20)15-8-7-14(11-18-15)19(2)13-6-4-5-12(9-13)10-17/h4-9,11,16,20H,3H2,1-2H3/t16-/m0/s1
InChIKeyAQKNLOHKIVFQNF-INIZCTEOSA-N
MW267.33 g/mol
LogP3.16
Rot. Bonds4

About 3-[[6-[(1S)-1-hydroxypropyl]-3-pyridinyl]-methylamino]benzonitrile

3-[[6-[(1S)-1-hydroxypropyl]-3-pyridinyl]-methylamino]benzonitrile (PubChem CID 103938718) has the molecular formula C16H17N3O and a molecular weight of 267.33 g/mol. Its IUPAC name is 3-[[6-[(1S)-1-hydroxypropyl]-3-pyridinyl]-methylamino]benzonitrile.

Molecular Properties

Compound Name3-[[6-[(1S)-1-hydroxypropyl]-3-pyridinyl]-methylamino]benzonitrile
PubChem CID103938718
Molecular FormulaC16H17N3O
Molecular Weight267.33 g/mol
Exact Mass267.14
IUPAC Name3-[[6-[(1S)-1-hydroxypropyl]-3-pyridinyl]-methylamino]benzonitrile
SMILESCC[C@H](O)c1ccc(N(C)c2cccc(C#N)c2)cn1
InChIInChI=1S/C16H17N3O/c1-3-16(20)15-8-7-14(11-18-15)19(2)13-6-4-5-12(9-13)10-17/h4-9,11,16,20H,3H2,1-2H3/t16-/m0/s1
InChIKeyAQKNLOHKIVFQNF-INIZCTEOSA-N
XLogP3.16
TPSA60.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[[6-[(1R)-1-hydroxypropyl]-3-pyridinyl]-methylamino]methyl]benzonitrile
CID 103938713
1-[5-(4-ethyl-N-methylanilino)-2-pyridinyl]propan-1-ol
CID 115940436
4-[[6-[(1S)-1-aminopropyl]-3-pyridinyl]-methylamino]benzonitrile
CID 103937312
3-(4-ethyl-N-methylanilino)benzonitrile
CID 102816090
3-[4-(hydroxymethyl)-N-methylanilino]benzonitrile
CID 62982382
3-[[6-(1-hydroxypropyl)-3-pyridinyl]-methylamino]propanenitrile
CID 112585242
3-(N-[6-[(1S)-1-hydroxypropyl]-3-pyridinyl]anilino)propanenitrile
CID 103938313
3-[methyl(pyridin-4-yl)amino]benzonitrile
CID 62983134
3-(4-fluoro-N-methylanilino)benzonitrile
CID 102816079
3-[(1R)-1-hydroxypropyl]benzonitrile
CID 71419733
3-[N-methyl-4-(N-(4-methylphenyl)anilino)anilino]benzonitrile;4-[N-methyl-4-(N-(4-methylphenyl)anilino)anilino]benzonitrile;1-N-methyl-4-N-(4-methylphenyl)-1-N,4-N-diphenylbenzene-1,4-diamine
CID 158097800
1-[5-[methyl(propyl)amino]-2-pyridinyl]propan-1-ol
CID 112585264

Frequently Asked Questions

What is the IUPAC name of 3-[[6-[(1S)-1-hydroxypropyl]-3-pyridinyl]-methylamino]benzonitrile?
The IUPAC name of 3-[[6-[(1S)-1-hydroxypropyl]-3-pyridinyl]-methylamino]benzonitrile (CID 103938718) is 3-[[6-[(1S)-1-hydroxypropyl]-3-pyridinyl]-methylamino]benzonitrile.
What is the SMILES notation for 3-[[6-[(1S)-1-hydroxypropyl]-3-pyridinyl]-methylamino]benzonitrile?
The canonical SMILES for 3-[[6-[(1S)-1-hydroxypropyl]-3-pyridinyl]-methylamino]benzonitrile is CC[C@H](O)c1ccc(N(C)c2cccc(C#N)c2)cn1.
What is the InChIKey of 3-[[6-[(1S)-1-hydroxypropyl]-3-pyridinyl]-methylamino]benzonitrile?
The InChIKey is AQKNLOHKIVFQNF-INIZCTEOSA-N. The full InChI is InChI=1S/C16H17N3O/c1-3-16(20)15-8-7-14(11-18-15)19(2)13-6-4-5-12(9-13)10-17/h4-9,11,16,20H,3H2,1-2H3/t16-/m0/s1.
What are the key properties of 3-[[6-[(1S)-1-hydroxypropyl]-3-pyridinyl]-methylamino]benzonitrile?
3-[[6-[(1S)-1-hydroxypropyl]-3-pyridinyl]-methylamino]benzonitrile has a molecular weight of 267.33 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-[(1S)-1-hydroxypropyl]-3-pyridinyl]-methylamino]benzonitrile is sourced from PubChem (CID 103938718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).