3-[3-(aminomethyl)phenyl]-N-[3-[3-aminopropyl(methyl)amino]propyl]benzamide

C21H30N4O — CID 167839561

IUPAC3-[3-(aminomethyl)phenyl]-N-[3-[3-aminopropyl(methyl)amino]propyl]benzamide
SMILESCN(CCCN)CCCNC(=O)c1cccc(-c2cccc(CN)c2)c1
InChIInChI=1S/C21H30N4O/c1-25(12-4-10-22)13-5-11-24-21(26)20-9-3-8-19(15-20)18-7-2-6-17(14-18)16-23/h2-3,6-9,14-15H,4-5,10-13,16,22-23H2,1H3,(H,24,26)
InChIKeyYWRSWCQPKLYJGR-UHFFFAOYSA-N
MW354.50 g/mol
LogP2.21
Rot. Bonds10

About 3-[3-(aminomethyl)phenyl]-N-[3-[3-aminopropyl(methyl)amino]propyl]benzamide

3-[3-(aminomethyl)phenyl]-N-[3-[3-aminopropyl(methyl)amino]propyl]benzamide (PubChem CID 167839561) has the molecular formula C21H30N4O and a molecular weight of 354.50 g/mol. Its IUPAC name is 3-[3-(aminomethyl)phenyl]-N-[3-[3-aminopropyl(methyl)amino]propyl]benzamide.

Molecular Properties

Compound Name3-[3-(aminomethyl)phenyl]-N-[3-[3-aminopropyl(methyl)amino]propyl]benzamide
PubChem CID167839561
Molecular FormulaC21H30N4O
Molecular Weight354.50 g/mol
Exact Mass354.24
IUPAC Name3-[3-(aminomethyl)phenyl]-N-[3-[3-aminopropyl(methyl)amino]propyl]benzamide
SMILESCN(CCCN)CCCNC(=O)c1cccc(-c2cccc(CN)c2)c1
InChIInChI=1S/C21H30N4O/c1-25(12-4-10-22)13-5-11-24-21(26)20-9-3-8-19(15-20)18-7-2-6-17(14-18)16-23/h2-3,6-9,14-15H,4-5,10-13,16,22-23H2,1H3,(H,24,26)
InChIKeyYWRSWCQPKLYJGR-UHFFFAOYSA-N
XLogP2.21
TPSA84.38 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.50
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[3-[3-aminopropyl(methyl)amino]propylcarbamoyl]benzoic acid
CID 70661699
N-(3-aminopropyl)-3-[(dimethylamino)methyl]benzamide
CID 84613738
N-[2-(dimethylamino)ethyl]-3-(3-ethylphenyl)benzamide
CID 70827081
N-[3-[3-benzamidopropyl(methyl)amino]propyl]benzamide
CID 67474503
1-N,3-N-bis(2-aminoethyl)benzene-1,3-dicarboxamide
CID 54754655
3-amino-N-[3-[benzyl(methyl)amino]propyl]benzamide;dihydrochloride
CID 119835670
3-(aminomethyl)-N-(3-formamidopropyl)benzamide
CID 82547191
3-[3-[(dimethylamino)methyl]phenyl]benzohydrazide
CID 177345259
3-N-(2-aminoethyl)-1-N-propylbenzene-1,3-dicarboxamide
CID 119382339
3-(aminomethyl)-N-ethylbenzamide
CID 16777664
4-(2-aminoethyl)-N-[3-[benzyl(methyl)amino]propyl]benzamide
CID 113236698
1-N,3-N-bis[2-[decyl(methyl)amino]ethyl]benzene-1,3-dicarboxamide
CID 139953389

Frequently Asked Questions

What is the IUPAC name of 3-[3-(aminomethyl)phenyl]-N-[3-[3-aminopropyl(methyl)amino]propyl]benzamide?
The IUPAC name of 3-[3-(aminomethyl)phenyl]-N-[3-[3-aminopropyl(methyl)amino]propyl]benzamide (CID 167839561) is 3-[3-(aminomethyl)phenyl]-N-[3-[3-aminopropyl(methyl)amino]propyl]benzamide.
What is the SMILES notation for 3-[3-(aminomethyl)phenyl]-N-[3-[3-aminopropyl(methyl)amino]propyl]benzamide?
The canonical SMILES for 3-[3-(aminomethyl)phenyl]-N-[3-[3-aminopropyl(methyl)amino]propyl]benzamide is CN(CCCN)CCCNC(=O)c1cccc(-c2cccc(CN)c2)c1.
What is the InChIKey of 3-[3-(aminomethyl)phenyl]-N-[3-[3-aminopropyl(methyl)amino]propyl]benzamide?
The InChIKey is YWRSWCQPKLYJGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O/c1-25(12-4-10-22)13-5-11-24-21(26)20-9-3-8-19(15-20)18-7-2-6-17(14-18)16-23/h2-3,6-9,14-15H,4-5,10-13,16,22-23H2,1H3,(H,24,26).
What are the key properties of 3-[3-(aminomethyl)phenyl]-N-[3-[3-aminopropyl(methyl)amino]propyl]benzamide?
3-[3-(aminomethyl)phenyl]-N-[3-[3-aminopropyl(methyl)amino]propyl]benzamide has a molecular weight of 354.50 g/mol, XLogP of 2.21, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(aminomethyl)phenyl]-N-[3-[3-aminopropyl(methyl)amino]propyl]benzamide is sourced from PubChem (CID 167839561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).