[3-(aminomethyl)pyrrolidin-1-yl]-[1-(imidazol-1-ylmethyl)cyclopropyl]methanone;dihydrochloride

C13H22Cl2N4O — CID 154911151

IUPAC[3-(aminomethyl)pyrrolidin-1-yl]-[1-(imidazol-1-ylmethyl)cyclopropyl]methanone;dihydrochloride
SMILESCl.Cl.NCC1CCN(C(=O)C2(Cn3ccnc3)CC2)C1
InChIInChI=1S/C13H20N4O.2ClH/c14-7-11-1-5-17(8-11)12(18)13(2-3-13)9-16-6-4-15-10-16;;/h4,6,10-11H,1-3,5,7-9,14H2;2*1H
InChIKeyNSQUBQNIUWJOLJ-UHFFFAOYSA-N
MW321.25 g/mol
LogP1.31
Rot. Bonds4

About [3-(aminomethyl)pyrrolidin-1-yl]-[1-(imidazol-1-ylmethyl)cyclopropyl]methanone;dihydrochloride

[3-(aminomethyl)pyrrolidin-1-yl]-[1-(imidazol-1-ylmethyl)cyclopropyl]methanone;dihydrochloride (PubChem CID 154911151) has the molecular formula C13H22Cl2N4O and a molecular weight of 321.25 g/mol. Its IUPAC name is [3-(aminomethyl)pyrrolidin-1-yl]-[1-(imidazol-1-ylmethyl)cyclopropyl]methanone;dihydrochloride.

Molecular Properties

Compound Name[3-(aminomethyl)pyrrolidin-1-yl]-[1-(imidazol-1-ylmethyl)cyclopropyl]methanone;dihydrochloride
PubChem CID154911151
Molecular FormulaC13H22Cl2N4O
Molecular Weight321.25 g/mol
Exact Mass320.12
IUPAC Name[3-(aminomethyl)pyrrolidin-1-yl]-[1-(imidazol-1-ylmethyl)cyclopropyl]methanone;dihydrochloride
SMILESCl.Cl.NCC1CCN(C(=O)C2(Cn3ccnc3)CC2)C1
InChIInChI=1S/C13H20N4O.2ClH/c14-7-11-1-5-17(8-11)12(18)13(2-3-13)9-16-6-4-15-10-16;;/h4,6,10-11H,1-3,5,7-9,14H2;2*1H
InChIKeyNSQUBQNIUWJOLJ-UHFFFAOYSA-N
XLogP1.31
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.25
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(imidazol-1-ylmethyl)cyclopropyl]-[3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone
CID 131938482
[1-(imidazol-1-ylmethyl)cyclopropyl]-[(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]methanone
CID 118768437
[3-(aminomethyl)pyrrolidin-1-yl]-(1-benzylcyclopropyl)methanone
CID 119486293
[1-(2-imidazol-1-ylethyl)pyrrolidin-3-yl]methanamine
CID 61462956
[3-(aminomethyl)pyrrolidin-1-yl]-(1-benzylcyclobutyl)methanone;hydrochloride
CID 119486862
[3-(aminomethyl)piperidin-1-yl]-(1-propylcyclopropyl)methanone;hydrochloride
CID 119465050
[(3aS,5R,6R,7aR)-5-(dimethylamino)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[1-(imidazol-1-ylmethyl)cyclopropyl]methanone;formic acid
CID 172913216
1-[[[3-(aminomethyl)pyrrolidine-1-carbonyl]amino]methyl]cyclopropane-1-carboxylic acid
CID 115451548
1-(3-aminoazetidin-1-yl)-2-imidazol-1-ylethanone
CID 130585938
[1-(1-imidazol-1-ylpropan-2-yl)pyrrolidin-3-yl]methanamine
CID 61482680
2-[(2S,5R)-5-(aminomethyl)-1-(cyclopropylmethyl)pyrrolidin-2-yl]-1-[4-hydroxy-4-(imidazol-1-ylmethyl)piperidin-1-yl]ethanone
CID 166622917
3-(aminomethyl)pyrrolidine-1-carboxylic acid
CID 18470958

Frequently Asked Questions

What is the IUPAC name of [3-(aminomethyl)pyrrolidin-1-yl]-[1-(imidazol-1-ylmethyl)cyclopropyl]methanone;dihydrochloride?
The IUPAC name of [3-(aminomethyl)pyrrolidin-1-yl]-[1-(imidazol-1-ylmethyl)cyclopropyl]methanone;dihydrochloride (CID 154911151) is [3-(aminomethyl)pyrrolidin-1-yl]-[1-(imidazol-1-ylmethyl)cyclopropyl]methanone;dihydrochloride.
What is the SMILES notation for [3-(aminomethyl)pyrrolidin-1-yl]-[1-(imidazol-1-ylmethyl)cyclopropyl]methanone;dihydrochloride?
The canonical SMILES for [3-(aminomethyl)pyrrolidin-1-yl]-[1-(imidazol-1-ylmethyl)cyclopropyl]methanone;dihydrochloride is Cl.Cl.NCC1CCN(C(=O)C2(Cn3ccnc3)CC2)C1.
What is the InChIKey of [3-(aminomethyl)pyrrolidin-1-yl]-[1-(imidazol-1-ylmethyl)cyclopropyl]methanone;dihydrochloride?
The InChIKey is NSQUBQNIUWJOLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O.2ClH/c14-7-11-1-5-17(8-11)12(18)13(2-3-13)9-16-6-4-15-10-16;;/h4,6,10-11H,1-3,5,7-9,14H2;2*1H.
What are the key properties of [3-(aminomethyl)pyrrolidin-1-yl]-[1-(imidazol-1-ylmethyl)cyclopropyl]methanone;dihydrochloride?
[3-(aminomethyl)pyrrolidin-1-yl]-[1-(imidazol-1-ylmethyl)cyclopropyl]methanone;dihydrochloride has a molecular weight of 321.25 g/mol, XLogP of 1.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(aminomethyl)pyrrolidin-1-yl]-[1-(imidazol-1-ylmethyl)cyclopropyl]methanone;dihydrochloride is sourced from PubChem (CID 154911151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).