benzyl N-(1-aminobutan-2-yl)carbamate;hydrochloride

C12H19ClN2O2 — CID 45072684

IUPACbenzyl N-(1-aminobutan-2-yl)carbamate;hydrochloride
SMILESCCC(CN)NC(=O)OCc1ccccc1.Cl
InChIInChI=1S/C12H18N2O2.ClH/c1-2-11(8-13)14-12(15)16-9-10-6-4-3-5-7-10;/h3-7,11H,2,8-9,13H2,1H3,(H,14,15);1H
InChIKeyPBPSHGQKMAMCHU-UHFFFAOYSA-N
MW258.75 g/mol
LogP2.07
Rot. Bonds5

About benzyl N-(1-aminobutan-2-yl)carbamate;hydrochloride

benzyl N-(1-aminobutan-2-yl)carbamate;hydrochloride (PubChem CID 45072684) has the molecular formula C12H19ClN2O2 and a molecular weight of 258.75 g/mol. Its IUPAC name is benzyl N-(1-aminobutan-2-yl)carbamate;hydrochloride.

Molecular Properties

Compound Namebenzyl N-(1-aminobutan-2-yl)carbamate;hydrochloride
PubChem CID45072684
Molecular FormulaC12H19ClN2O2
Molecular Weight258.75 g/mol
Exact Mass258.11
IUPAC Namebenzyl N-(1-aminobutan-2-yl)carbamate;hydrochloride
SMILESCCC(CN)NC(=O)OCc1ccccc1.Cl
InChIInChI=1S/C12H18N2O2.ClH/c1-2-11(8-13)14-12(15)16-9-10-6-4-3-5-7-10;/h3-7,11H,2,8-9,13H2,1H3,(H,14,15);1H
InChIKeyPBPSHGQKMAMCHU-UHFFFAOYSA-N
XLogP2.07
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.75
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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benzyl N-[(1R)-2-amino-1-phenylethyl]carbamate
CID 11011061
benzyl N-[(1S)-2-amino-1-phenylethyl]carbamate
CID 44607655
benzyl N-[(1S)-1-cyanopropyl]carbamate
CID 156781711
(3S)-3-(phenylmethoxycarbonylamino)hexanoic acid
CID 102254929
methyl 2-(phenylmethoxycarbonylamino)butanoate
CID 562283
benzyl N-(4-hydroxyhexan-3-yl)carbamate
CID 131068956
(2,5-dioxopyrrolidin-1-yl) [(2R)-2-(phenylmethoxycarbonylamino)butyl] carbonate
CID 88793876
benzyl N-(1,3-diamino-1-oxopropan-2-yl)carbamate
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ethyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
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Frequently Asked Questions

What is the IUPAC name of benzyl N-(1-aminobutan-2-yl)carbamate;hydrochloride?
The IUPAC name of benzyl N-(1-aminobutan-2-yl)carbamate;hydrochloride (CID 45072684) is benzyl N-(1-aminobutan-2-yl)carbamate;hydrochloride.
What is the SMILES notation for benzyl N-(1-aminobutan-2-yl)carbamate;hydrochloride?
The canonical SMILES for benzyl N-(1-aminobutan-2-yl)carbamate;hydrochloride is CCC(CN)NC(=O)OCc1ccccc1.Cl.
What is the InChIKey of benzyl N-(1-aminobutan-2-yl)carbamate;hydrochloride?
The InChIKey is PBPSHGQKMAMCHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2.ClH/c1-2-11(8-13)14-12(15)16-9-10-6-4-3-5-7-10;/h3-7,11H,2,8-9,13H2,1H3,(H,14,15);1H.
What are the key properties of benzyl N-(1-aminobutan-2-yl)carbamate;hydrochloride?
benzyl N-(1-aminobutan-2-yl)carbamate;hydrochloride has a molecular weight of 258.75 g/mol, XLogP of 2.07, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-(1-aminobutan-2-yl)carbamate;hydrochloride is sourced from PubChem (CID 45072684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).