3-[5-hydroxypentyl(methyl)amino]butanenitrile

C10H20N2O — CID 63223622

IUPAC3-[5-hydroxypentyl(methyl)amino]butanenitrile
SMILESCC(CC#N)N(C)CCCCCO
InChIInChI=1S/C10H20N2O/c1-10(6-7-11)12(2)8-4-3-5-9-13/h10,13H,3-6,8-9H2,1-2H3
InChIKeyBVKTVTLZFBVMSQ-UHFFFAOYSA-N
MW184.28 g/mol
LogP1.38
Rot. Bonds7

About 3-[5-hydroxypentyl(methyl)amino]butanenitrile

3-[5-hydroxypentyl(methyl)amino]butanenitrile (PubChem CID 63223622) has the molecular formula C10H20N2O and a molecular weight of 184.28 g/mol. Its IUPAC name is 3-[5-hydroxypentyl(methyl)amino]butanenitrile.

Molecular Properties

Compound Name3-[5-hydroxypentyl(methyl)amino]butanenitrile
PubChem CID63223622
Molecular FormulaC10H20N2O
Molecular Weight184.28 g/mol
Exact Mass184.16
IUPAC Name3-[5-hydroxypentyl(methyl)amino]butanenitrile
SMILESCC(CC#N)N(C)CCCCCO
InChIInChI=1S/C10H20N2O/c1-10(6-7-11)12(2)8-4-3-5-9-13/h10,13H,3-6,8-9H2,1-2H3
InChIKeyBVKTVTLZFBVMSQ-UHFFFAOYSA-N
XLogP1.38
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.28
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[dodecyl(methyl)amino]butanenitrile
CID 63517586
3-[methyl(4-methylpentyl)amino]butanenitrile
CID 83155678
3-[2-aminoethyl(methyl)amino]butanenitrile
CID 62687203
2-[6-hydroxyhexyl(methyl)amino]propanethioamide
CID 107703801
5-hydroxypentyl(methyl)cyanamide
CID 107199507
3-[2-(3-methoxypropoxy)ethyl-methylamino]butanenitrile
CID 103908563
3-[[4-(4-bromophenyl)-4-oxobutyl]-methylamino]butanenitrile
CID 63222935
ethyl 2-[5-hydroxypentyl(methyl)amino]propanoate
CID 103768211
3-[2-(2-chloroethoxy)ethyl-methylamino]butanenitrile
CID 63666896
4-[heptan-4-yl(methyl)amino]butan-1-ol
CID 88539723
5-[1-aminobutan-2-yl(methyl)amino]pentan-1-ol
CID 107198475
3-[methyl(2-oxobutyl)amino]butanenitrile
CID 63223260

Frequently Asked Questions

What is the IUPAC name of 3-[5-hydroxypentyl(methyl)amino]butanenitrile?
The IUPAC name of 3-[5-hydroxypentyl(methyl)amino]butanenitrile (CID 63223622) is 3-[5-hydroxypentyl(methyl)amino]butanenitrile.
What is the SMILES notation for 3-[5-hydroxypentyl(methyl)amino]butanenitrile?
The canonical SMILES for 3-[5-hydroxypentyl(methyl)amino]butanenitrile is CC(CC#N)N(C)CCCCCO.
What is the InChIKey of 3-[5-hydroxypentyl(methyl)amino]butanenitrile?
The InChIKey is BVKTVTLZFBVMSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2O/c1-10(6-7-11)12(2)8-4-3-5-9-13/h10,13H,3-6,8-9H2,1-2H3.
What are the key properties of 3-[5-hydroxypentyl(methyl)amino]butanenitrile?
3-[5-hydroxypentyl(methyl)amino]butanenitrile has a molecular weight of 184.28 g/mol, XLogP of 1.38, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-hydroxypentyl(methyl)amino]butanenitrile is sourced from PubChem (CID 63223622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).