5-[(4-hydroxypentylamino)methyl]-2-methoxybenzonitrile

C14H20N2O2 — CID 107267897

IUPAC5-[(4-hydroxypentylamino)methyl]-2-methoxybenzonitrile
SMILESCOc1ccc(CNCCCC(C)O)cc1C#N
InChIInChI=1S/C14H20N2O2/c1-11(17)4-3-7-16-10-12-5-6-14(18-2)13(8-12)9-15/h5-6,8,11,16-17H,3-4,7,10H2,1-2H3
InChIKeyQRWVRVASUHIDLY-UHFFFAOYSA-N
MW248.33 g/mol
LogP1.82
Rot. Bonds7

About 5-[(4-hydroxypentylamino)methyl]-2-methoxybenzonitrile

5-[(4-hydroxypentylamino)methyl]-2-methoxybenzonitrile (PubChem CID 107267897) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is 5-[(4-hydroxypentylamino)methyl]-2-methoxybenzonitrile.

Molecular Properties

Compound Name5-[(4-hydroxypentylamino)methyl]-2-methoxybenzonitrile
PubChem CID107267897
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Name5-[(4-hydroxypentylamino)methyl]-2-methoxybenzonitrile
SMILESCOc1ccc(CNCCCC(C)O)cc1C#N
InChIInChI=1S/C14H20N2O2/c1-11(17)4-3-7-16-10-12-5-6-14(18-2)13(8-12)9-15/h5-6,8,11,16-17H,3-4,7,10H2,1-2H3
InChIKeyQRWVRVASUHIDLY-UHFFFAOYSA-N
XLogP1.82
TPSA65.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[(4-hydroxybutylamino)methyl]-2-methoxybenzonitrile
CID 106840557
2-methoxy-5-[(pent-4-ynylamino)methyl]benzonitrile
CID 103701664
5-[[(2-hydroxy-3-methylbutyl)amino]methyl]-2-methoxybenzonitrile
CID 113243204
2-methoxy-5-[[2-(3-methylbutoxy)ethylamino]methyl]benzonitrile
CID 65340715
2-methoxy-5-[(4-methylsulfanylbutylamino)methyl]benzonitrile
CID 113243220
2-methoxy-5-[(3-phenylpropylamino)methyl]benzonitrile
CID 65336201
3-[(3-cyano-4-methoxyphenyl)methylamino]propanamide
CID 65335970
2-methoxy-5-[[3-(2-methoxyethoxy)propylamino]methyl]benzonitrile
CID 65336445
5-[[2-(dimethylamino)ethylamino]methyl]-2-methoxybenzonitrile
CID 65336385
5-[[[4-(hydroxymethyl)phenyl]methylamino]methyl]-2-methoxybenzonitrile
CID 107230018
3-[(3-cyano-4-methoxyphenyl)methylamino]-N,N-dimethylpropanamide
CID 65341239
5-[(2-bromoprop-2-enylamino)methyl]-2-methoxybenzonitrile
CID 115653368

Frequently Asked Questions

What is the IUPAC name of 5-[(4-hydroxypentylamino)methyl]-2-methoxybenzonitrile?
The IUPAC name of 5-[(4-hydroxypentylamino)methyl]-2-methoxybenzonitrile (CID 107267897) is 5-[(4-hydroxypentylamino)methyl]-2-methoxybenzonitrile.
What is the SMILES notation for 5-[(4-hydroxypentylamino)methyl]-2-methoxybenzonitrile?
The canonical SMILES for 5-[(4-hydroxypentylamino)methyl]-2-methoxybenzonitrile is COc1ccc(CNCCCC(C)O)cc1C#N.
What is the InChIKey of 5-[(4-hydroxypentylamino)methyl]-2-methoxybenzonitrile?
The InChIKey is QRWVRVASUHIDLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2/c1-11(17)4-3-7-16-10-12-5-6-14(18-2)13(8-12)9-15/h5-6,8,11,16-17H,3-4,7,10H2,1-2H3.
What are the key properties of 5-[(4-hydroxypentylamino)methyl]-2-methoxybenzonitrile?
5-[(4-hydroxypentylamino)methyl]-2-methoxybenzonitrile has a molecular weight of 248.33 g/mol, XLogP of 1.82, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-hydroxypentylamino)methyl]-2-methoxybenzonitrile is sourced from PubChem (CID 107267897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).