benzyl N-[4-(aminomethyl)-1-bicyclo[2.2.2]octanyl]carbamate;hydrochloride

C17H25ClN2O2 — CID 155387433

IUPACbenzyl N-[4-(aminomethyl)-1-bicyclo[2.2.2]octanyl]carbamate;hydrochloride
SMILESCl.NCC12CCC(NC(=O)OCc3ccccc3)(CC1)CC2
InChIInChI=1S/C17H24N2O2.ClH/c18-13-16-6-9-17(10-7-16,11-8-16)19-15(20)21-12-14-4-2-1-3-5-14;/h1-5H,6-13,18H2,(H,19,20);1H
InChIKeyWBSSKDSMVKCIOV-UHFFFAOYSA-N
MW324.85 g/mol
LogP3.39
Rot. Bonds4

About benzyl N-[4-(aminomethyl)-1-bicyclo[2.2.2]octanyl]carbamate;hydrochloride

benzyl N-[4-(aminomethyl)-1-bicyclo[2.2.2]octanyl]carbamate;hydrochloride (PubChem CID 155387433) has the molecular formula C17H25ClN2O2 and a molecular weight of 324.85 g/mol. Its IUPAC name is benzyl N-[4-(aminomethyl)-1-bicyclo[2.2.2]octanyl]carbamate;hydrochloride.

Molecular Properties

Compound Namebenzyl N-[4-(aminomethyl)-1-bicyclo[2.2.2]octanyl]carbamate;hydrochloride
PubChem CID155387433
Molecular FormulaC17H25ClN2O2
Molecular Weight324.85 g/mol
Exact Mass324.16
IUPAC Namebenzyl N-[4-(aminomethyl)-1-bicyclo[2.2.2]octanyl]carbamate;hydrochloride
SMILESCl.NCC12CCC(NC(=O)OCc3ccccc3)(CC1)CC2
InChIInChI=1S/C17H24N2O2.ClH/c18-13-16-6-9-17(10-7-16,11-8-16)19-15(20)21-12-14-4-2-1-3-5-14;/h1-5H,6-13,18H2,(H,19,20);1H
InChIKeyWBSSKDSMVKCIOV-UHFFFAOYSA-N
XLogP3.39
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.85
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl N-(4-carbamoyl-1-bicyclo[2.2.2]octanyl)carbamate
CID 23150697
benzyl N-(4-amino-1-bicyclo[2.1.1]hexanyl)carbamate;hydrochloride
CID 54595568
benzyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-bicyclo[2.2.2]octanyl]carbamate
CID 135397622
S-[4-(phenylmethoxycarbonylamino)-1-bicyclo[2.2.2]octanyl] ethanethioate
CID 59543972
benzyl N-(3-amino-1-bicyclo[1.1.1]pentanyl)carbamate
CID 154728317
methyl 4-(phenylmethoxycarbonylamino)bicyclo[2.2.1]heptane-1-carboxylate
CID 57467426
3-[3,5-bis(2-carboxyethyl)-7-(phenylmethoxycarbonylamino)-1-adamantyl]propanoic acid
CID 66695545
benzyl N-[4-(butan-2-ylcarbamoyl)-1-bicyclo[2.2.2]octanyl]carbamate
CID 141121357
benzyl N-(methylamino)carbamate;hydrochloride
CID 24801390
benzyl N-(5-carbamoyl-1-bicyclo[3.2.1]octanyl)carbamate;5-(phenylmethoxycarbonylamino)bicyclo[3.2.1]octane-1-carboxylic acid
CID 160751421
benzyl N-[(3S)-4-amino-1-adamantyl]carbamate;hydrochloride
CID 66863334
benzyl N-(carbamoylamino)carbamate
CID 141421180

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-(aminomethyl)-1-bicyclo[2.2.2]octanyl]carbamate;hydrochloride?
The IUPAC name of benzyl N-[4-(aminomethyl)-1-bicyclo[2.2.2]octanyl]carbamate;hydrochloride (CID 155387433) is benzyl N-[4-(aminomethyl)-1-bicyclo[2.2.2]octanyl]carbamate;hydrochloride.
What is the SMILES notation for benzyl N-[4-(aminomethyl)-1-bicyclo[2.2.2]octanyl]carbamate;hydrochloride?
The canonical SMILES for benzyl N-[4-(aminomethyl)-1-bicyclo[2.2.2]octanyl]carbamate;hydrochloride is Cl.NCC12CCC(NC(=O)OCc3ccccc3)(CC1)CC2.
What is the InChIKey of benzyl N-[4-(aminomethyl)-1-bicyclo[2.2.2]octanyl]carbamate;hydrochloride?
The InChIKey is WBSSKDSMVKCIOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O2.ClH/c18-13-16-6-9-17(10-7-16,11-8-16)19-15(20)21-12-14-4-2-1-3-5-14;/h1-5H,6-13,18H2,(H,19,20);1H.
What are the key properties of benzyl N-[4-(aminomethyl)-1-bicyclo[2.2.2]octanyl]carbamate;hydrochloride?
benzyl N-[4-(aminomethyl)-1-bicyclo[2.2.2]octanyl]carbamate;hydrochloride has a molecular weight of 324.85 g/mol, XLogP of 3.39, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-(aminomethyl)-1-bicyclo[2.2.2]octanyl]carbamate;hydrochloride is sourced from PubChem (CID 155387433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).