2-(1-adamantyl)-1-[3-(aminomethyl)pyrrolidin-1-yl]ethanone;hydrochloride

C17H29ClN2O — CID 119484973

IUPAC2-(1-adamantyl)-1-[3-(aminomethyl)pyrrolidin-1-yl]ethanone;hydrochloride
SMILESCl.NCC1CCN(C(=O)CC23CC4CC(CC(C4)C2)C3)C1
InChIInChI=1S/C17H28N2O.ClH/c18-10-12-1-2-19(11-12)16(20)9-17-6-13-3-14(7-17)5-15(4-13)8-17;/h12-15H,1-11,18H2;1H
InChIKeyWRQKRJFWUKWGHM-UHFFFAOYSA-N
MW312.89 g/mol
LogP2.82
Rot. Bonds3

About 2-(1-adamantyl)-1-[3-(aminomethyl)pyrrolidin-1-yl]ethanone;hydrochloride

2-(1-adamantyl)-1-[3-(aminomethyl)pyrrolidin-1-yl]ethanone;hydrochloride (PubChem CID 119484973) has the molecular formula C17H29ClN2O and a molecular weight of 312.89 g/mol. Its IUPAC name is 2-(1-adamantyl)-1-[3-(aminomethyl)pyrrolidin-1-yl]ethanone;hydrochloride.

Molecular Properties

Compound Name2-(1-adamantyl)-1-[3-(aminomethyl)pyrrolidin-1-yl]ethanone;hydrochloride
PubChem CID119484973
Molecular FormulaC17H29ClN2O
Molecular Weight312.89 g/mol
Exact Mass312.20
IUPAC Name2-(1-adamantyl)-1-[3-(aminomethyl)pyrrolidin-1-yl]ethanone;hydrochloride
SMILESCl.NCC1CCN(C(=O)CC23CC4CC(CC(C4)C2)C3)C1
InChIInChI=1S/C17H28N2O.ClH/c18-10-12-1-2-19(11-12)16(20)9-17-6-13-3-14(7-17)5-15(4-13)8-17;/h12-15H,1-11,18H2;1H
InChIKeyWRQKRJFWUKWGHM-UHFFFAOYSA-N
XLogP2.82
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.89
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(1-adamantyl)-N-[2-[3-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]acetamide
CID 119485530
2-(1-adamantyl)-1-(4-aminopiperidin-1-yl)ethanone;hydrochloride
CID 119374560
2-(1-adamantyl)-1-[3-(2-bromoethyl)pyrrolidin-1-yl]ethanone
CID 114801488
1-[2-(1-adamantyl)acetyl]piperidine-4-carbonitrile
CID 49064669
2-(1-adamantyl)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]ethanone
CID 115966017
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-cyclohexylethanone;hydrochloride
CID 119260296
2-(1-adamantyl)-1-[4-(2-aminoethyl)piperazin-1-yl]ethanone
CID 127110191
[1-(adamantane-1-carbonyl)pyrrolidin-2-yl]-[3-(aminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119486324
3-(aminomethyl)pyrrolidine-1-carboxylic acid
CID 18470958
1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(1-adamantyl)ethanone;hydrochloride
CID 120659927
1-[4-[2-(1-adamantyl)acetyl]piperazin-1-yl]pentane-1,4-dione
CID 108534561
2-(1-adamantyl)-1-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]ethanone
CID 108545367

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-1-[3-(aminomethyl)pyrrolidin-1-yl]ethanone;hydrochloride?
The IUPAC name of 2-(1-adamantyl)-1-[3-(aminomethyl)pyrrolidin-1-yl]ethanone;hydrochloride (CID 119484973) is 2-(1-adamantyl)-1-[3-(aminomethyl)pyrrolidin-1-yl]ethanone;hydrochloride.
What is the SMILES notation for 2-(1-adamantyl)-1-[3-(aminomethyl)pyrrolidin-1-yl]ethanone;hydrochloride?
The canonical SMILES for 2-(1-adamantyl)-1-[3-(aminomethyl)pyrrolidin-1-yl]ethanone;hydrochloride is Cl.NCC1CCN(C(=O)CC23CC4CC(CC(C4)C2)C3)C1.
What is the InChIKey of 2-(1-adamantyl)-1-[3-(aminomethyl)pyrrolidin-1-yl]ethanone;hydrochloride?
The InChIKey is WRQKRJFWUKWGHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O.ClH/c18-10-12-1-2-19(11-12)16(20)9-17-6-13-3-14(7-17)5-15(4-13)8-17;/h12-15H,1-11,18H2;1H.
What are the key properties of 2-(1-adamantyl)-1-[3-(aminomethyl)pyrrolidin-1-yl]ethanone;hydrochloride?
2-(1-adamantyl)-1-[3-(aminomethyl)pyrrolidin-1-yl]ethanone;hydrochloride has a molecular weight of 312.89 g/mol, XLogP of 2.82, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-1-[3-(aminomethyl)pyrrolidin-1-yl]ethanone;hydrochloride is sourced from PubChem (CID 119484973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).