methyl N-[2,2,2-trichloro-1-(hexylamino)ethyl]carbamate

C10H19Cl3N2O2 — CID 3625569

IUPACmethyl N-[2,2,2-trichloro-1-(hexylamino)ethyl]carbamate
SMILESCCCCCCNC(NC(=O)OC)C(Cl)(Cl)Cl
InChIInChI=1S/C10H19Cl3N2O2/c1-3-4-5-6-7-14-8(10(11,12)13)15-9(16)17-2/h8,14H,3-7H2,1-2H3,(H,15,16)
InChIKeyJCXBIZWYWPMFIJ-UHFFFAOYSA-N
MW305.63 g/mol
LogP3.21
Rot. Bonds7

About methyl N-[2,2,2-trichloro-1-(hexylamino)ethyl]carbamate

methyl N-[2,2,2-trichloro-1-(hexylamino)ethyl]carbamate (PubChem CID 3625569) has the molecular formula C10H19Cl3N2O2 and a molecular weight of 305.63 g/mol. Its IUPAC name is methyl N-[2,2,2-trichloro-1-(hexylamino)ethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[2,2,2-trichloro-1-(hexylamino)ethyl]carbamate
PubChem CID3625569
Molecular FormulaC10H19Cl3N2O2
Molecular Weight305.63 g/mol
Exact Mass304.05
IUPAC Namemethyl N-[2,2,2-trichloro-1-(hexylamino)ethyl]carbamate
SMILESCCCCCCNC(NC(=O)OC)C(Cl)(Cl)Cl
InChIInChI=1S/C10H19Cl3N2O2/c1-3-4-5-6-7-14-8(10(11,12)13)15-9(16)17-2/h8,14H,3-7H2,1-2H3,(H,15,16)
InChIKeyJCXBIZWYWPMFIJ-UHFFFAOYSA-N
XLogP3.21
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.63
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

methyl N-nonylcarbamate
CID 5102101
methyl N-[(1R)-2,2,2-trichloro-1-[(4-hexylphenyl)carbamothioylamino]ethyl]carbamate
CID 40581858
methyl 2-(octylamino)propanoate
CID 60780709
methyl 2-(tetradecylamino)propanoate
CID 174995791
methyl N-(hexylamino)carbamate
CID 141204686
ethyl 2-(hexylamino)propanoate
CID 13388952
ethyl 2-(heptylamino)propanoate
CID 61498650
N-[(1R)-1-(butylamino)-2,2,2-trichloroethyl]-3-methylbenzamide
CID 31725847
methyl 2-methyl-3-(octylamino)butanoate
CID 115567614
methyl 2-(dodecylamino)-3-methylbutanoate
CID 63402058
methyl 3-(dodecylamino)butanoate
CID 110188383
tert-butyl N-[1-hydroxy-3-oxo-1-(tetradecylamino)propan-2-yl]carbamate
CID 87563827

Frequently Asked Questions

What is the IUPAC name of methyl N-[2,2,2-trichloro-1-(hexylamino)ethyl]carbamate?
The IUPAC name of methyl N-[2,2,2-trichloro-1-(hexylamino)ethyl]carbamate (CID 3625569) is methyl N-[2,2,2-trichloro-1-(hexylamino)ethyl]carbamate.
What is the SMILES notation for methyl N-[2,2,2-trichloro-1-(hexylamino)ethyl]carbamate?
The canonical SMILES for methyl N-[2,2,2-trichloro-1-(hexylamino)ethyl]carbamate is CCCCCCNC(NC(=O)OC)C(Cl)(Cl)Cl.
What is the InChIKey of methyl N-[2,2,2-trichloro-1-(hexylamino)ethyl]carbamate?
The InChIKey is JCXBIZWYWPMFIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19Cl3N2O2/c1-3-4-5-6-7-14-8(10(11,12)13)15-9(16)17-2/h8,14H,3-7H2,1-2H3,(H,15,16).
What are the key properties of methyl N-[2,2,2-trichloro-1-(hexylamino)ethyl]carbamate?
methyl N-[2,2,2-trichloro-1-(hexylamino)ethyl]carbamate has a molecular weight of 305.63 g/mol, XLogP of 3.21, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2,2,2-trichloro-1-(hexylamino)ethyl]carbamate is sourced from PubChem (CID 3625569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).