tert-butyl N-(3-chloropropyl)-N-methylcarbamate;hydrochloride

C9H19Cl2NO2 — CID 139250494

IUPACtert-butyl N-(3-chloropropyl)-N-methylcarbamate;hydrochloride
SMILESCN(CCCCl)C(=O)OC(C)(C)C.Cl
InChIInChI=1S/C9H18ClNO2.ClH/c1-9(2,3)13-8(12)11(4)7-5-6-10;/h5-7H2,1-4H3;1H
InChIKeyMPYPPNRQTSKRGX-UHFFFAOYSA-N
MW244.16 g/mol
LogP2.90
Rot. Bonds3

About tert-butyl N-(3-chloropropyl)-N-methylcarbamate;hydrochloride

tert-butyl N-(3-chloropropyl)-N-methylcarbamate;hydrochloride (PubChem CID 139250494) has the molecular formula C9H19Cl2NO2 and a molecular weight of 244.16 g/mol. Its IUPAC name is tert-butyl N-(3-chloropropyl)-N-methylcarbamate;hydrochloride.

Molecular Properties

Compound Nametert-butyl N-(3-chloropropyl)-N-methylcarbamate;hydrochloride
PubChem CID139250494
Molecular FormulaC9H19Cl2NO2
Molecular Weight244.16 g/mol
Exact Mass243.08
IUPAC Nametert-butyl N-(3-chloropropyl)-N-methylcarbamate;hydrochloride
SMILESCN(CCCCl)C(=O)OC(C)(C)C.Cl
InChIInChI=1S/C9H18ClNO2.ClH/c1-9(2,3)13-8(12)11(4)7-5-6-10;/h5-7H2,1-4H3;1H
InChIKeyMPYPPNRQTSKRGX-UHFFFAOYSA-N
XLogP2.90
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.16
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tert-Butyl (3-chloropropyl)methylcarbamate
CID 14194551
N-BOC-N,N-Bis(2-chloroethyl)amine
CID 11230235
tert-butyl N-(3-chloro-2-oxopropyl)-N-methylcarbamate
CID 12121520
tert-Butyl N-(2-chloroethyl)-N-methylcarbamate
CID 59840485
tert-Butyl (3-chloropropyl)((tributylstannyl)methyl)carbamate
CID 72734244
tert-butyl N-(3-chloropropyl)carbamate;hydrochloride
CID 139250493
tert-butyl N-(2-chloroethyl)-N-propylcarbamate
CID 23067679
tert-Butyl tert-butyl(3-chloropropyl)carbamate
CID 26370071
tert-Butyl 3-Chloropropyl(cyclopropyl)carbamate
CID 26370076
tert-Butyl 3-chloropyrrolidine-1-carboxylate
CID 53346635
tert-butyl N-(2-chloroethyl)-N-(2-chloropropyl)carbamate
CID 58913381
tert-butyl N-[3-chloro-2-(chloromethyl)propyl]-N-methylcarbamate
CID 59641409

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(3-chloropropyl)-N-methylcarbamate;hydrochloride?
The IUPAC name of tert-butyl N-(3-chloropropyl)-N-methylcarbamate;hydrochloride (CID 139250494) is tert-butyl N-(3-chloropropyl)-N-methylcarbamate;hydrochloride.
What is the SMILES notation for tert-butyl N-(3-chloropropyl)-N-methylcarbamate;hydrochloride?
The canonical SMILES for tert-butyl N-(3-chloropropyl)-N-methylcarbamate;hydrochloride is CN(CCCCl)C(=O)OC(C)(C)C.Cl.
What is the InChIKey of tert-butyl N-(3-chloropropyl)-N-methylcarbamate;hydrochloride?
The InChIKey is MPYPPNRQTSKRGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18ClNO2.ClH/c1-9(2,3)13-8(12)11(4)7-5-6-10;/h5-7H2,1-4H3;1H.
What are the key properties of tert-butyl N-(3-chloropropyl)-N-methylcarbamate;hydrochloride?
tert-butyl N-(3-chloropropyl)-N-methylcarbamate;hydrochloride has a molecular weight of 244.16 g/mol, XLogP of 2.90, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(3-chloropropyl)-N-methylcarbamate;hydrochloride is sourced from PubChem (CID 139250494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).