benzyl 3-[4-(aminomethyl)piperidin-1-yl]-2,2-dimethylpropanoate;hydrochloride

C18H29ClN2O2 — CID 68584094

IUPACbenzyl 3-[4-(aminomethyl)piperidin-1-yl]-2,2-dimethylpropanoate;hydrochloride
SMILESCC(C)(CN1CCC(CN)CC1)C(=O)OCc1ccccc1.Cl
InChIInChI=1S/C18H28N2O2.ClH/c1-18(2,14-20-10-8-15(12-19)9-11-20)17(21)22-13-16-6-4-3-5-7-16;/h3-7,15H,8-14,19H2,1-2H3;1H
InChIKeyQGEMPENKKVPBTO-UHFFFAOYSA-N
MW340.90 g/mol
LogP2.85
Rot. Bonds6

About benzyl 3-[4-(aminomethyl)piperidin-1-yl]-2,2-dimethylpropanoate;hydrochloride

benzyl 3-[4-(aminomethyl)piperidin-1-yl]-2,2-dimethylpropanoate;hydrochloride (PubChem CID 68584094) has the molecular formula C18H29ClN2O2 and a molecular weight of 340.90 g/mol. Its IUPAC name is benzyl 3-[4-(aminomethyl)piperidin-1-yl]-2,2-dimethylpropanoate;hydrochloride.

Molecular Properties

Compound Namebenzyl 3-[4-(aminomethyl)piperidin-1-yl]-2,2-dimethylpropanoate;hydrochloride
PubChem CID68584094
Molecular FormulaC18H29ClN2O2
Molecular Weight340.90 g/mol
Exact Mass340.19
IUPAC Namebenzyl 3-[4-(aminomethyl)piperidin-1-yl]-2,2-dimethylpropanoate;hydrochloride
SMILESCC(C)(CN1CCC(CN)CC1)C(=O)OCc1ccccc1.Cl
InChIInChI=1S/C18H28N2O2.ClH/c1-18(2,14-20-10-8-15(12-19)9-11-20)17(21)22-13-16-6-4-3-5-7-16;/h3-7,15H,8-14,19H2,1-2H3;1H
InChIKeyQGEMPENKKVPBTO-UHFFFAOYSA-N
XLogP2.85
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.90
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl 2,2-dimethyl-3-[4-[[(2-oxo-3-propan-2-ylbenzimidazole-1-carbonyl)amino]methyl]piperidin-1-yl]propanoate
CID 68585579
methyl (3S)-4-[4-(aminomethyl)piperidin-1-yl]-3-(phenylmethoxycarbonylamino)butanoate
CID 57224249
benzyl (NE)-N-[amino-[4-(aminomethyl)piperidin-1-yl]methylidene]carbamate
CID 11130036
benzyl 3-(aminomethyl)azetidine-1-carboxylate;hydrochloride
CID 44828813
benzyl 4-amino-2,2-dimethyl-4-oxobutanoate
CID 66875161
benzyl 3-[4-(hydroxymethyl)piperidin-1-yl]-2-methylpropanoate
CID 106484236
ethyl (2S)-2-hydroxy-2-methyl-3-(4-phenylmethoxypiperidin-1-yl)propanoate
CID 97308855
benzyl (3aS,7aR)-3,3-difluoro-5-[3-[(4-methoxyphenyl)methoxy]-2,2-dimethyl-3-oxopropyl]-2,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridine-1-carboxylate
CID 163284332
1-amino-3-(4-benzylpiperidin-1-yl)-2-methylpropan-2-ol
CID 64818557
benzyl 4-(2,2-dimethylpropyl)piperazine-1-carboxylate
CID 110290734
benzyl 4-(2-aminoethyl)piperidine-1-carboxylate
CID 22405759
benzyl 2-[(2S)-2,6-dimethylmorpholin-4-yl]-2-methylpropanoate
CID 134421625

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[4-(aminomethyl)piperidin-1-yl]-2,2-dimethylpropanoate;hydrochloride?
The IUPAC name of benzyl 3-[4-(aminomethyl)piperidin-1-yl]-2,2-dimethylpropanoate;hydrochloride (CID 68584094) is benzyl 3-[4-(aminomethyl)piperidin-1-yl]-2,2-dimethylpropanoate;hydrochloride.
What is the SMILES notation for benzyl 3-[4-(aminomethyl)piperidin-1-yl]-2,2-dimethylpropanoate;hydrochloride?
The canonical SMILES for benzyl 3-[4-(aminomethyl)piperidin-1-yl]-2,2-dimethylpropanoate;hydrochloride is CC(C)(CN1CCC(CN)CC1)C(=O)OCc1ccccc1.Cl.
What is the InChIKey of benzyl 3-[4-(aminomethyl)piperidin-1-yl]-2,2-dimethylpropanoate;hydrochloride?
The InChIKey is QGEMPENKKVPBTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O2.ClH/c1-18(2,14-20-10-8-15(12-19)9-11-20)17(21)22-13-16-6-4-3-5-7-16;/h3-7,15H,8-14,19H2,1-2H3;1H.
What are the key properties of benzyl 3-[4-(aminomethyl)piperidin-1-yl]-2,2-dimethylpropanoate;hydrochloride?
benzyl 3-[4-(aminomethyl)piperidin-1-yl]-2,2-dimethylpropanoate;hydrochloride has a molecular weight of 340.90 g/mol, XLogP of 2.85, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[4-(aminomethyl)piperidin-1-yl]-2,2-dimethylpropanoate;hydrochloride is sourced from PubChem (CID 68584094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).