2-[(benzylamino)methyl]-3-hydroxypentanenitrile

C13H18N2O — CID 19099320

IUPAC2-[(benzylamino)methyl]-3-hydroxypentanenitrile
SMILESCCC(O)C(C#N)CNCc1ccccc1
InChIInChI=1S/C13H18N2O/c1-2-13(16)12(8-14)10-15-9-11-6-4-3-5-7-11/h3-7,12-13,15-16H,2,9-10H2,1H3
InChIKeyHTFPYFSBMVZCHZ-UHFFFAOYSA-N
MW218.30 g/mol
LogP1.69
Rot. Bonds6

About 2-[(benzylamino)methyl]-3-hydroxypentanenitrile

2-[(benzylamino)methyl]-3-hydroxypentanenitrile (PubChem CID 19099320) has the molecular formula C13H18N2O and a molecular weight of 218.30 g/mol. Its IUPAC name is 2-[(benzylamino)methyl]-3-hydroxypentanenitrile.

Molecular Properties

Compound Name2-[(benzylamino)methyl]-3-hydroxypentanenitrile
PubChem CID19099320
Molecular FormulaC13H18N2O
Molecular Weight218.30 g/mol
Exact Mass218.14
IUPAC Name2-[(benzylamino)methyl]-3-hydroxypentanenitrile
SMILESCCC(O)C(C#N)CNCc1ccccc1
InChIInChI=1S/C13H18N2O/c1-2-13(16)12(8-14)10-15-9-11-6-4-3-5-7-11/h3-7,12-13,15-16H,2,9-10H2,1H3
InChIKeyHTFPYFSBMVZCHZ-UHFFFAOYSA-N
XLogP1.69
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-1-(benzylamino)propan-2-ol
CID 964914
1-(benzylamino)-3-methylidenepentan-2-ol
CID 131995330
2-[[(4-butan-2-ylphenyl)methylamino]methyl]-3-methylbutanenitrile
CID 115254458
2-[[(4-ethylphenyl)methylamino]methyl]butanenitrile
CID 115253744
2-[(benzylamino)methyl]butanamide
CID 71433052
4-(benzylamino)hexan-3-ol
CID 123502120
(2R,3S)-3-amino-1-(benzylamino)-4-phenylbutan-2-ol
CID 57428240
N-benzyl-2-phenylbutan-1-amine
CID 60658494
N-benzylethanamine;tris(yttrium)
CID 158198357
N-benzyl-2-methylpropan-1-amine;ethane
CID 142079167
N-benzyl-1-phenylmethanamine;hydrate
CID 173452781
(2S)-3-(benzylamino)-1,1,1-trichloropropan-2-ol
CID 131850472

Frequently Asked Questions

What is the IUPAC name of 2-[(benzylamino)methyl]-3-hydroxypentanenitrile?
The IUPAC name of 2-[(benzylamino)methyl]-3-hydroxypentanenitrile (CID 19099320) is 2-[(benzylamino)methyl]-3-hydroxypentanenitrile.
What is the SMILES notation for 2-[(benzylamino)methyl]-3-hydroxypentanenitrile?
The canonical SMILES for 2-[(benzylamino)methyl]-3-hydroxypentanenitrile is CCC(O)C(C#N)CNCc1ccccc1.
What is the InChIKey of 2-[(benzylamino)methyl]-3-hydroxypentanenitrile?
The InChIKey is HTFPYFSBMVZCHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O/c1-2-13(16)12(8-14)10-15-9-11-6-4-3-5-7-11/h3-7,12-13,15-16H,2,9-10H2,1H3.
What are the key properties of 2-[(benzylamino)methyl]-3-hydroxypentanenitrile?
2-[(benzylamino)methyl]-3-hydroxypentanenitrile has a molecular weight of 218.30 g/mol, XLogP of 1.69, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(benzylamino)methyl]-3-hydroxypentanenitrile is sourced from PubChem (CID 19099320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).