3-[cyclobutyl(3-hydroxypropyl)amino]-4-[(1S)-1-hydroxyethyl]benzonitrile

C16H22N2O2 — CID 102864207

IUPAC3-[cyclobutyl(3-hydroxypropyl)amino]-4-[(1S)-1-hydroxyethyl]benzonitrile
SMILESC[C@H](O)c1ccc(C#N)cc1N(CCCO)C1CCC1
InChIInChI=1S/C16H22N2O2/c1-12(20)15-7-6-13(11-17)10-16(15)18(8-3-9-19)14-4-2-5-14/h6-7,10,12,14,19-20H,2-5,8-9H2,1H3/t12-/m0/s1
InChIKeyBDPROJXMLZTYRN-LBPRGKRZSA-N
MW274.36 g/mol
LogP2.35
Rot. Bonds6

About 3-[cyclobutyl(3-hydroxypropyl)amino]-4-[(1S)-1-hydroxyethyl]benzonitrile

3-[cyclobutyl(3-hydroxypropyl)amino]-4-[(1S)-1-hydroxyethyl]benzonitrile (PubChem CID 102864207) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is 3-[cyclobutyl(3-hydroxypropyl)amino]-4-[(1S)-1-hydroxyethyl]benzonitrile.

Molecular Properties

Compound Name3-[cyclobutyl(3-hydroxypropyl)amino]-4-[(1S)-1-hydroxyethyl]benzonitrile
PubChem CID102864207
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Name3-[cyclobutyl(3-hydroxypropyl)amino]-4-[(1S)-1-hydroxyethyl]benzonitrile
SMILESC[C@H](O)c1ccc(C#N)cc1N(CCCO)C1CCC1
InChIInChI=1S/C16H22N2O2/c1-12(20)15-7-6-13(11-17)10-16(15)18(8-3-9-19)14-4-2-5-14/h6-7,10,12,14,19-20H,2-5,8-9H2,1H3/t12-/m0/s1
InChIKeyBDPROJXMLZTYRN-LBPRGKRZSA-N
XLogP2.35
TPSA67.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[cyclobutyl(3-hydroxypropyl)amino]-3-fluorobenzonitrile
CID 102846700
5-[cyclobutyl(3-hydroxypropyl)amino]-2-(1-hydroxyethyl)phenol
CID 102864148
3-[3-chloro-N-cyclobutyl-4-(1-hydroxyethyl)anilino]propan-1-ol
CID 102864101
2-[cyclobutyl(3-hydroxypropyl)amino]-4-methylbenzonitrile
CID 102862350
3-[2-bromo-N-cyclobutyl-4-[(1S)-1-hydroxyethyl]anilino]propan-1-ol
CID 102864100
3-[(2-hydroxycyclohexyl)-methylamino]-4-[(1S)-1-hydroxyethyl]benzonitrile
CID 102632839
4-[cyclopropyl(2-hydroxyethyl)amino]-3-methylbenzonitrile
CID 61145884
3-[5-bromo-N-cyclobutyl-2-[1-(ethylamino)ethyl]anilino]propan-1-ol
CID 102863395
1-[2-[cyclobutyl(3-hydroxypropyl)amino]phenyl]propan-1-ol
CID 102864135
3-[2-[(1R)-1-aminoethyl]-N-cyclobutyl-4-fluoro-5-methylanilino]propan-1-ol
CID 102863419
2-[cyclobutyl(3-hydroxypropyl)amino]-6-ethylsulfanylbenzonitrile
CID 102862337
4-[(1R)-1-hydroxyethyl]-3-[methyl(2-methylprop-2-enyl)amino]benzonitrile
CID 113498685

Frequently Asked Questions

What is the IUPAC name of 3-[cyclobutyl(3-hydroxypropyl)amino]-4-[(1S)-1-hydroxyethyl]benzonitrile?
The IUPAC name of 3-[cyclobutyl(3-hydroxypropyl)amino]-4-[(1S)-1-hydroxyethyl]benzonitrile (CID 102864207) is 3-[cyclobutyl(3-hydroxypropyl)amino]-4-[(1S)-1-hydroxyethyl]benzonitrile.
What is the SMILES notation for 3-[cyclobutyl(3-hydroxypropyl)amino]-4-[(1S)-1-hydroxyethyl]benzonitrile?
The canonical SMILES for 3-[cyclobutyl(3-hydroxypropyl)amino]-4-[(1S)-1-hydroxyethyl]benzonitrile is C[C@H](O)c1ccc(C#N)cc1N(CCCO)C1CCC1.
What is the InChIKey of 3-[cyclobutyl(3-hydroxypropyl)amino]-4-[(1S)-1-hydroxyethyl]benzonitrile?
The InChIKey is BDPROJXMLZTYRN-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-12(20)15-7-6-13(11-17)10-16(15)18(8-3-9-19)14-4-2-5-14/h6-7,10,12,14,19-20H,2-5,8-9H2,1H3/t12-/m0/s1.
What are the key properties of 3-[cyclobutyl(3-hydroxypropyl)amino]-4-[(1S)-1-hydroxyethyl]benzonitrile?
3-[cyclobutyl(3-hydroxypropyl)amino]-4-[(1S)-1-hydroxyethyl]benzonitrile has a molecular weight of 274.36 g/mol, XLogP of 2.35, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclobutyl(3-hydroxypropyl)amino]-4-[(1S)-1-hydroxyethyl]benzonitrile is sourced from PubChem (CID 102864207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).