benzyl N-(3-aminopropyl)carbamate;hydron;chloride

C11H17ClN2O2 — CID 44828785

IUPACbenzyl N-(3-aminopropyl)carbamate;hydron;chloride
SMILESNCCCNC(=O)OCc1ccccc1.[Cl-].[H+]
InChIInChI=1S/C11H16N2O2.ClH/c12-7-4-8-13-11(14)15-9-10-5-2-1-3-6-10;/h1-3,5-6H,4,7-9,12H2,(H,13,14);1H
InChIKeyXKMBTMXQMDLSRB-UHFFFAOYSA-N
MW244.72 g/mol
LogP-1.62
Rot. Bonds5

About benzyl N-(3-aminopropyl)carbamate;hydron;chloride

benzyl N-(3-aminopropyl)carbamate;hydron;chloride (PubChem CID 44828785) has the molecular formula C11H17ClN2O2 and a molecular weight of 244.72 g/mol. Its IUPAC name is benzyl N-(3-aminopropyl)carbamate;hydron;chloride.

Molecular Properties

Compound Namebenzyl N-(3-aminopropyl)carbamate;hydron;chloride
PubChem CID44828785
Molecular FormulaC11H17ClN2O2
Molecular Weight244.72 g/mol
Exact Mass244.10
IUPAC Namebenzyl N-(3-aminopropyl)carbamate;hydron;chloride
SMILESNCCCNC(=O)OCc1ccccc1.[Cl-].[H+]
InChIInChI=1S/C11H16N2O2.ClH/c12-7-4-8-13-11(14)15-9-10-5-2-1-3-6-10;/h1-3,5-6H,4,7-9,12H2,(H,13,14);1H
InChIKeyXKMBTMXQMDLSRB-UHFFFAOYSA-N
XLogP-1.62
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.72
LogP ≤ 5-1.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[4-(4-aminobutylamino)butyl]carbamate
CID 155065832
benzyl N-[18-(phenylmethoxycarbonylamino)octadecyl]carbamate
CID 67828631
benzyl N-[7-(phenylmethoxycarbonylamino)heptyl]carbamate
CID 562919
benzyl N-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 162341693
hydroxy-oxo-[3-(phenylmethoxycarbonylamino)propyl]phosphanium
CID 19090886
benzyl N-[6-(methylamino)hexyl]carbamate
CID 14423361
benzyl N-(8-bromooctyl)carbamate
CID 86200547
cyclodecapentaenylmethyl N-[2-[bis(2-aminoethyl)amino]ethyl]carbamate
CID 163963342
benzyl N-(phenylmethoxycarbonylaminomethyl)carbamate
CID 13001569
benzyl N-(4-isocyanobutyl)carbamate
CID 66524029
benzyl (2S)-2-amino-5-(phenylmethoxycarbonylamino)pentanoate
CID 14808145
benzyl (2R)-2-amino-5-(phenylmethoxycarbonylamino)pentanoate
CID 14808146

Frequently Asked Questions

What is the IUPAC name of benzyl N-(3-aminopropyl)carbamate;hydron;chloride?
The IUPAC name of benzyl N-(3-aminopropyl)carbamate;hydron;chloride (CID 44828785) is benzyl N-(3-aminopropyl)carbamate;hydron;chloride.
What is the SMILES notation for benzyl N-(3-aminopropyl)carbamate;hydron;chloride?
The canonical SMILES for benzyl N-(3-aminopropyl)carbamate;hydron;chloride is NCCCNC(=O)OCc1ccccc1.[Cl-].[H+].
What is the InChIKey of benzyl N-(3-aminopropyl)carbamate;hydron;chloride?
The InChIKey is XKMBTMXQMDLSRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O2.ClH/c12-7-4-8-13-11(14)15-9-10-5-2-1-3-6-10;/h1-3,5-6H,4,7-9,12H2,(H,13,14);1H.
What are the key properties of benzyl N-(3-aminopropyl)carbamate;hydron;chloride?
benzyl N-(3-aminopropyl)carbamate;hydron;chloride has a molecular weight of 244.72 g/mol, XLogP of -1.62, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-(3-aminopropyl)carbamate;hydron;chloride is sourced from PubChem (CID 44828785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).