3-(aminomethyl)-2-(3-imidazol-1-ylpropyl)-N,N-dimethyl-1,3-dihydroisoindol-5-amine

C17H25N5 — CID 82544969

IUPAC3-(aminomethyl)-2-(3-imidazol-1-ylpropyl)-N,N-dimethyl-1,3-dihydroisoindol-5-amine
SMILESCN(C)c1ccc2c(c1)C(CN)N(CCCn1ccnc1)C2
InChIInChI=1S/C17H25N5/c1-20(2)15-5-4-14-12-22(17(11-18)16(14)10-15)8-3-7-21-9-6-19-13-21/h4-6,9-10,13,17H,3,7-8,11-12,18H2,1-2H3
InChIKeyYBPSUAWFGNYMHC-UHFFFAOYSA-N
MW299.42 g/mol
LogP1.85
Rot. Bonds6

About 3-(aminomethyl)-2-(3-imidazol-1-ylpropyl)-N,N-dimethyl-1,3-dihydroisoindol-5-amine

3-(aminomethyl)-2-(3-imidazol-1-ylpropyl)-N,N-dimethyl-1,3-dihydroisoindol-5-amine (PubChem CID 82544969) has the molecular formula C17H25N5 and a molecular weight of 299.42 g/mol. Its IUPAC name is 3-(aminomethyl)-2-(3-imidazol-1-ylpropyl)-N,N-dimethyl-1,3-dihydroisoindol-5-amine.

Molecular Properties

Compound Name3-(aminomethyl)-2-(3-imidazol-1-ylpropyl)-N,N-dimethyl-1,3-dihydroisoindol-5-amine
PubChem CID82544969
Molecular FormulaC17H25N5
Molecular Weight299.42 g/mol
Exact Mass299.21
IUPAC Name3-(aminomethyl)-2-(3-imidazol-1-ylpropyl)-N,N-dimethyl-1,3-dihydroisoindol-5-amine
SMILESCN(C)c1ccc2c(c1)C(CN)N(CCCn1ccnc1)C2
InChIInChI=1S/C17H25N5/c1-20(2)15-5-4-14-12-22(17(11-18)16(14)10-15)8-3-7-21-9-6-19-13-21/h4-6,9-10,13,17H,3,7-8,11-12,18H2,1-2H3
InChIKeyYBPSUAWFGNYMHC-UHFFFAOYSA-N
XLogP1.85
TPSA50.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.42
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

[2-(4-imidazol-1-ylbutyl)-1,3-dihydroisoindol-1-yl]methanamine
CID 82545229
[4,5-dichloro-2-(3-imidazol-1-ylpropyl)-1,3-dihydroisoindol-1-yl]methanamine
CID 110450092
[2-(3-imidazol-1-ylpropyl)-3,4-dihydro-1H-isoquinolin-1-yl]methanamine
CID 63948415
3-[1-(aminomethyl)-6-fluoro-1,3-dihydroisoindol-2-yl]-N,N-dimethylpropan-1-amine
CID 82545552
4-[1-(aminomethyl)-6-methoxy-1,3-dihydroisoindol-2-yl]-N,N-dimethylbutan-1-amine
CID 82545450
1-N-(3-imidazol-1-ylpropyl)-3-N,3-N-dimethylbenzene-1,3-diamine
CID 82539232
[1-(3-imidazol-1-ylpropyl)piperidin-2-yl]methanamine
CID 61493086
[6-[(dimethylamino)methyl]-2-(2-methoxyethyl)-1,3-dihydroisoindol-1-yl]methanamine
CID 82544624
2-[1-(aminomethyl)-6-methoxy-1,3-dihydroisoindol-2-yl]-N,N-diethylethanamine
CID 82545451
[4-(3-imidazol-1-ylpropyl)-5-methylmorpholin-2-yl]methanamine
CID 81216998
N'-(3-imidazol-1-ylpropyl)-N'-methylpentane-1,5-diamine
CID 107207249
[6-methyl-2-(2-phenylethyl)-1,3-dihydroisoindol-1-yl]methanamine
CID 82545777

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-2-(3-imidazol-1-ylpropyl)-N,N-dimethyl-1,3-dihydroisoindol-5-amine?
The IUPAC name of 3-(aminomethyl)-2-(3-imidazol-1-ylpropyl)-N,N-dimethyl-1,3-dihydroisoindol-5-amine (CID 82544969) is 3-(aminomethyl)-2-(3-imidazol-1-ylpropyl)-N,N-dimethyl-1,3-dihydroisoindol-5-amine.
What is the SMILES notation for 3-(aminomethyl)-2-(3-imidazol-1-ylpropyl)-N,N-dimethyl-1,3-dihydroisoindol-5-amine?
The canonical SMILES for 3-(aminomethyl)-2-(3-imidazol-1-ylpropyl)-N,N-dimethyl-1,3-dihydroisoindol-5-amine is CN(C)c1ccc2c(c1)C(CN)N(CCCn1ccnc1)C2.
What is the InChIKey of 3-(aminomethyl)-2-(3-imidazol-1-ylpropyl)-N,N-dimethyl-1,3-dihydroisoindol-5-amine?
The InChIKey is YBPSUAWFGNYMHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5/c1-20(2)15-5-4-14-12-22(17(11-18)16(14)10-15)8-3-7-21-9-6-19-13-21/h4-6,9-10,13,17H,3,7-8,11-12,18H2,1-2H3.
What are the key properties of 3-(aminomethyl)-2-(3-imidazol-1-ylpropyl)-N,N-dimethyl-1,3-dihydroisoindol-5-amine?
3-(aminomethyl)-2-(3-imidazol-1-ylpropyl)-N,N-dimethyl-1,3-dihydroisoindol-5-amine has a molecular weight of 299.42 g/mol, XLogP of 1.85, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-2-(3-imidazol-1-ylpropyl)-N,N-dimethyl-1,3-dihydroisoindol-5-amine is sourced from PubChem (CID 82544969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).