4-[[[3-(3-cyanopropoxy)phenyl]methylamino]methyl]benzamide

C19H21N3O2 — CID 119108793

IUPAC4-[[[3-(3-cyanopropoxy)phenyl]methylamino]methyl]benzamide
SMILESN#CCCCOc1cccc(CNCc2ccc(C(N)=O)cc2)c1
InChIInChI=1S/C19H21N3O2/c20-10-1-2-11-24-18-5-3-4-16(12-18)14-22-13-15-6-8-17(9-7-15)19(21)23/h3-9,12,22H,1-2,11,13-14H2,(H2,21,23)
InChIKeyQRQDZNNJOPOJOW-UHFFFAOYSA-N
MW323.40 g/mol
LogP2.76
Rot. Bonds9

About 4-[[[3-(3-cyanopropoxy)phenyl]methylamino]methyl]benzamide

4-[[[3-(3-cyanopropoxy)phenyl]methylamino]methyl]benzamide (PubChem CID 119108793) has the molecular formula C19H21N3O2 and a molecular weight of 323.40 g/mol. Its IUPAC name is 4-[[[3-(3-cyanopropoxy)phenyl]methylamino]methyl]benzamide.

Molecular Properties

Compound Name4-[[[3-(3-cyanopropoxy)phenyl]methylamino]methyl]benzamide
PubChem CID119108793
Molecular FormulaC19H21N3O2
Molecular Weight323.40 g/mol
Exact Mass323.16
IUPAC Name4-[[[3-(3-cyanopropoxy)phenyl]methylamino]methyl]benzamide
SMILESN#CCCCOc1cccc(CNCc2ccc(C(N)=O)cc2)c1
InChIInChI=1S/C19H21N3O2/c20-10-1-2-11-24-18-5-3-4-16(12-18)14-22-13-15-6-8-17(9-7-15)19(21)23/h3-9,12,22H,1-2,11,13-14H2,(H2,21,23)
InChIKeyQRQDZNNJOPOJOW-UHFFFAOYSA-N
XLogP2.76
TPSA88.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 52.76
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

4-[3-[[(4-methylphenyl)methylamino]methyl]phenoxy]butanenitrile
CID 119108791
4-[3-[[[3-(hydroxymethyl)phenyl]methylamino]methyl]phenoxy]butanenitrile
CID 119123747
3-[[[3-(3-cyanopropoxy)phenyl]methylamino]methyl]-N-ethylbenzamide
CID 119109098
5-[[3-(3-cyanopropoxy)phenyl]methylamino]pentanenitrile
CID 119115335
N-[2-[[3-(3-cyanopropoxy)phenyl]methylamino]ethyl]-4-methylbenzamide
CID 119109040
4-[3-[[(4-hydroxythian-4-yl)methylamino]methyl]phenoxy]butanenitrile
CID 111436774
4-[3-[[(6-methoxy-3-pyridinyl)methylamino]methyl]phenoxy]butanenitrile
CID 119108900
4-[3-[[[4-(2-oxopyrrolidin-1-yl)phenyl]methylamino]methyl]phenoxy]butanenitrile
CID 119108851
4-[[3-[(3-methylbutylamino)methyl]phenoxy]methyl]benzamide
CID 59027099
4-[4-[(3-butoxyphenyl)methylcarbamoyl]phenoxy]benzamide
CID 56548843
4-[3-[[[2-(4-fluorophenyl)-2-hydroxyethyl]amino]methyl]phenoxy]butanenitrile
CID 119108897
3-[[(4-cyanophenyl)methylamino]methyl]benzamide
CID 43664709

Frequently Asked Questions

What is the IUPAC name of 4-[[[3-(3-cyanopropoxy)phenyl]methylamino]methyl]benzamide?
The IUPAC name of 4-[[[3-(3-cyanopropoxy)phenyl]methylamino]methyl]benzamide (CID 119108793) is 4-[[[3-(3-cyanopropoxy)phenyl]methylamino]methyl]benzamide.
What is the SMILES notation for 4-[[[3-(3-cyanopropoxy)phenyl]methylamino]methyl]benzamide?
The canonical SMILES for 4-[[[3-(3-cyanopropoxy)phenyl]methylamino]methyl]benzamide is N#CCCCOc1cccc(CNCc2ccc(C(N)=O)cc2)c1.
What is the InChIKey of 4-[[[3-(3-cyanopropoxy)phenyl]methylamino]methyl]benzamide?
The InChIKey is QRQDZNNJOPOJOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O2/c20-10-1-2-11-24-18-5-3-4-16(12-18)14-22-13-15-6-8-17(9-7-15)19(21)23/h3-9,12,22H,1-2,11,13-14H2,(H2,21,23).
What are the key properties of 4-[[[3-(3-cyanopropoxy)phenyl]methylamino]methyl]benzamide?
4-[[[3-(3-cyanopropoxy)phenyl]methylamino]methyl]benzamide has a molecular weight of 323.40 g/mol, XLogP of 2.76, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[3-(3-cyanopropoxy)phenyl]methylamino]methyl]benzamide is sourced from PubChem (CID 119108793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).