3-[(1-chloro-2-methylpropoxy)carbonyl-methylamino]propyl-trimethylazanium chloride

C12H26Cl2N2O2 — CID 88641693

IUPAC3-[(1-chloro-2-methylpropoxy)carbonyl-methylamino]propyl-trimethylazanium chloride
SMILESCC(C)C(Cl)OC(=O)N(C)CCC[N+](C)(C)C.[Cl-]
InChIInChI=1S/C12H26ClN2O2.ClH/c1-10(2)11(13)17-12(16)14(3)8-7-9-15(4,5)6;/h10-11H,7-9H2,1-6H3;1H/q+1;/p-1
InChIKeyNLAPTAIHTCICDD-UHFFFAOYSA-M
MW301.26 g/mol
LogP-0.62
Rot. Bonds6

About 3-[(1-chloro-2-methylpropoxy)carbonyl-methylamino]propyl-trimethylazanium chloride

3-[(1-chloro-2-methylpropoxy)carbonyl-methylamino]propyl-trimethylazanium chloride (PubChem CID 88641693) has the molecular formula C12H26Cl2N2O2 and a molecular weight of 301.26 g/mol. Its IUPAC name is 3-[(1-chloro-2-methylpropoxy)carbonyl-methylamino]propyl-trimethylazanium chloride.

Molecular Properties

Compound Name3-[(1-chloro-2-methylpropoxy)carbonyl-methylamino]propyl-trimethylazanium chloride
PubChem CID88641693
Molecular FormulaC12H26Cl2N2O2
Molecular Weight301.26 g/mol
Exact Mass300.14
IUPAC Name3-[(1-chloro-2-methylpropoxy)carbonyl-methylamino]propyl-trimethylazanium chloride
SMILESCC(C)C(Cl)OC(=O)N(C)CCC[N+](C)(C)C.[Cl-]
InChIInChI=1S/C12H26ClN2O2.ClH/c1-10(2)11(13)17-12(16)14(3)8-7-9-15(4,5)6;/h10-11H,7-9H2,1-6H3;1H/q+1;/p-1
InChIKeyNLAPTAIHTCICDD-UHFFFAOYSA-M
XLogP-0.62
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.26
LogP ≤ 5-0.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

propan-2-yl N-methyl-N-octylcarbamate
CID 166755395
propan-2-yl N-hexyl-N-methylcarbamate
CID 88569732
tert-butyl N-(4-hydroxypentyl)-N-methylcarbamate
CID 23122203
S-[3-[methyl(propan-2-yloxycarbonyl)amino]propyl] ethanethioate
CID 88875816
propan-2-yl N-methyl-N-[2-[methyl(propan-2-yl)amino]ethyl]carbamate
CID 59502369
3-[3-chloropropyl(methyl)amino]propyl-trimethylazanium chloride
CID 23347575
propan-2-yl N-methyl-N-[4-(sulfamoylamino)butyl]carbamate
CID 142707174
tert-butyl N-methyl-N-[3-(propan-2-ylamino)propyl]carbamate
CID 86663469
tert-butyl N-methyl-N-[4-(propan-2-ylamino)butyl]carbamate
CID 58244816
2-[carboxy(chloro)methoxy]ethyl-trimethylazanium chloride
CID 175461531
methyl N-(3-hydroxypropyl)-N-methylcarbamate
CID 119098587
trimethyl-[2-(2-methylpropanoyloxy)ethyl]azanium chloride
CID 139213202

Frequently Asked Questions

What is the IUPAC name of 3-[(1-chloro-2-methylpropoxy)carbonyl-methylamino]propyl-trimethylazanium chloride?
The IUPAC name of 3-[(1-chloro-2-methylpropoxy)carbonyl-methylamino]propyl-trimethylazanium chloride (CID 88641693) is 3-[(1-chloro-2-methylpropoxy)carbonyl-methylamino]propyl-trimethylazanium chloride.
What is the SMILES notation for 3-[(1-chloro-2-methylpropoxy)carbonyl-methylamino]propyl-trimethylazanium chloride?
The canonical SMILES for 3-[(1-chloro-2-methylpropoxy)carbonyl-methylamino]propyl-trimethylazanium chloride is CC(C)C(Cl)OC(=O)N(C)CCC[N+](C)(C)C.[Cl-].
What is the InChIKey of 3-[(1-chloro-2-methylpropoxy)carbonyl-methylamino]propyl-trimethylazanium chloride?
The InChIKey is NLAPTAIHTCICDD-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H26ClN2O2.ClH/c1-10(2)11(13)17-12(16)14(3)8-7-9-15(4,5)6;/h10-11H,7-9H2,1-6H3;1H/q+1;/p-1.
What are the key properties of 3-[(1-chloro-2-methylpropoxy)carbonyl-methylamino]propyl-trimethylazanium chloride?
3-[(1-chloro-2-methylpropoxy)carbonyl-methylamino]propyl-trimethylazanium chloride has a molecular weight of 301.26 g/mol, XLogP of -0.62, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-chloro-2-methylpropoxy)carbonyl-methylamino]propyl-trimethylazanium chloride is sourced from PubChem (CID 88641693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).