4-(aminomethyl)-N-[[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]methyl]benzamide;hydrochloride

C21H27ClN2O3 — CID 119339674

IUPAC4-(aminomethyl)-N-[[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]methyl]benzamide;hydrochloride
SMILESCc1ccc(CNC(=O)c2ccc(CN)cc2)c(OCC2CCCO2)c1.Cl
InChIInChI=1S/C21H26N2O3.ClH/c1-15-4-7-18(20(11-15)26-14-19-3-2-10-25-19)13-23-21(24)17-8-5-16(12-22)6-9-17;/h4-9,11,19H,2-3,10,12-14,22H2,1H3,(H,23,24);1H
InChIKeyFRKMCAPXNUFZQY-UHFFFAOYSA-N
MW390.91 g/mol
LogP3.36
Rot. Bonds7

About 4-(aminomethyl)-N-[[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]methyl]benzamide;hydrochloride

4-(aminomethyl)-N-[[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]methyl]benzamide;hydrochloride (PubChem CID 119339674) has the molecular formula C21H27ClN2O3 and a molecular weight of 390.91 g/mol. Its IUPAC name is 4-(aminomethyl)-N-[[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]methyl]benzamide;hydrochloride.

Molecular Properties

Compound Name4-(aminomethyl)-N-[[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]methyl]benzamide;hydrochloride
PubChem CID119339674
Molecular FormulaC21H27ClN2O3
Molecular Weight390.91 g/mol
Exact Mass390.17
IUPAC Name4-(aminomethyl)-N-[[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]methyl]benzamide;hydrochloride
SMILESCc1ccc(CNC(=O)c2ccc(CN)cc2)c(OCC2CCCO2)c1.Cl
InChIInChI=1S/C21H26N2O3.ClH/c1-15-4-7-18(20(11-15)26-14-19-3-2-10-25-19)13-23-21(24)17-8-5-16(12-22)6-9-17;/h4-9,11,19H,2-3,10,12-14,22H2,1H3,(H,23,24);1H
InChIKeyFRKMCAPXNUFZQY-UHFFFAOYSA-N
XLogP3.36
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.91
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-N-[[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]methyl]acetamide;hydrochloride
CID 119339664
4-(aminomethyl)-N-[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]benzamide
CID 119300251
3-amino-N-[[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]methyl]propanamide
CID 119339663
4-[[[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]methylamino]methyl]benzoic acid
CID 122031979
1-cyclopent-3-en-1-yl-3-[[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]methyl]urea
CID 71970329
N-[[4-methyl-2-[[(2R)-oxolan-2-yl]methoxy]phenyl]methyl]cyclopent-3-ene-1-carboxamide
CID 97320450
2-[[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]methylcarbamoyl]cyclobutane-1-carboxylic acid
CID 120977012
2-amino-N-[[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]methyl]-2-(oxan-4-yl)acetamide
CID 120795652
4-[[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]methylcarbamoylamino]cyclohexane-1-carboxylic acid
CID 122006245
(2R,3S)-2-methyl-N-[[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]methyl]morpholine-3-carboxamide
CID 120936172
N-[[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]methyl]-4,5,6,7-tetrahydrothieno[3,2-c]pyridine-2-carboxamide
CID 154740250
5-[[4-methyl-2-[[(2S)-oxolan-2-yl]methoxy]phenyl]carbamoyl]furan-2-carboxylic acid
CID 129466833

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-N-[[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]methyl]benzamide;hydrochloride?
The IUPAC name of 4-(aminomethyl)-N-[[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]methyl]benzamide;hydrochloride (CID 119339674) is 4-(aminomethyl)-N-[[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]methyl]benzamide;hydrochloride.
What is the SMILES notation for 4-(aminomethyl)-N-[[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]methyl]benzamide;hydrochloride?
The canonical SMILES for 4-(aminomethyl)-N-[[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]methyl]benzamide;hydrochloride is Cc1ccc(CNC(=O)c2ccc(CN)cc2)c(OCC2CCCO2)c1.Cl.
What is the InChIKey of 4-(aminomethyl)-N-[[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]methyl]benzamide;hydrochloride?
The InChIKey is FRKMCAPXNUFZQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3.ClH/c1-15-4-7-18(20(11-15)26-14-19-3-2-10-25-19)13-23-21(24)17-8-5-16(12-22)6-9-17;/h4-9,11,19H,2-3,10,12-14,22H2,1H3,(H,23,24);1H.
What are the key properties of 4-(aminomethyl)-N-[[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]methyl]benzamide;hydrochloride?
4-(aminomethyl)-N-[[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]methyl]benzamide;hydrochloride has a molecular weight of 390.91 g/mol, XLogP of 3.36, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-N-[[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]methyl]benzamide;hydrochloride is sourced from PubChem (CID 119339674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).