1-chloropropyl N-hexylcarbamate

C10H20ClNO2 — CID 177224868

IUPAC1-chloropropyl N-hexylcarbamate
SMILESCCCCCCNC(=O)OC(Cl)CC
InChIInChI=1S/C10H20ClNO2/c1-3-5-6-7-8-12-10(13)14-9(11)4-2/h9H,3-8H2,1-2H3,(H,12,13)
InChIKeySKCAWHWJNONTRW-UHFFFAOYSA-N
MW221.73 g/mol
LogP3.27
Rot. Bonds7

About 1-chloropropyl N-hexylcarbamate

1-chloropropyl N-hexylcarbamate (PubChem CID 177224868) has the molecular formula C10H20ClNO2 and a molecular weight of 221.73 g/mol. Its IUPAC name is 1-chloropropyl N-hexylcarbamate.

Molecular Properties

Compound Name1-chloropropyl N-hexylcarbamate
PubChem CID177224868
Molecular FormulaC10H20ClNO2
Molecular Weight221.73 g/mol
Exact Mass221.12
IUPAC Name1-chloropropyl N-hexylcarbamate
SMILESCCCCCCNC(=O)OC(Cl)CC
InChIInChI=1S/C10H20ClNO2/c1-3-5-6-7-8-12-10(13)14-9(11)4-2/h9H,3-8H2,1-2H3,(H,12,13)
InChIKeySKCAWHWJNONTRW-UHFFFAOYSA-N
XLogP3.27
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.73
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-chloropropyl N-hexylcarbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Carbamic acid, butyl-, 2-chloroethyl ester
CID 43274
2-Chloroethyl N-cyclohexylcarbamate
CID 182046
N,N'-Hexamethylenebis(2-chloroethyl carbamate)
CID 5227097
Ethyl heptylcarbamate
CID 239635
Amylurethane
CID 95789
Ethyl hexylcarbamate
CID 231210
butyl N-hexylcarbamate
CID 88299243
Carbonic acid, monoamide, N-heptyl-, propyl ester
CID 91709548
Ethyl (5-chloropentyl)carbamate
CID 235137
Ethyl (3-chloropropyl)carbamate
CID 313560
N-(Ethoxycarbonyl)hexamethylenediamine
CID 533939
1-aminoethyl N-hexylcarbamate
CID 91209300

Frequently Asked Questions

What is the IUPAC name of 1-chloropropyl N-hexylcarbamate?
The IUPAC name of 1-chloropropyl N-hexylcarbamate (CID 177224868) is 1-chloropropyl N-hexylcarbamate.
What is the SMILES notation for 1-chloropropyl N-hexylcarbamate?
The canonical SMILES for 1-chloropropyl N-hexylcarbamate is CCCCCCNC(=O)OC(Cl)CC.
What is the InChIKey of 1-chloropropyl N-hexylcarbamate?
The InChIKey is SKCAWHWJNONTRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20ClNO2/c1-3-5-6-7-8-12-10(13)14-9(11)4-2/h9H,3-8H2,1-2H3,(H,12,13).
What are the key properties of 1-chloropropyl N-hexylcarbamate?
1-chloropropyl N-hexylcarbamate has a molecular weight of 221.73 g/mol, XLogP of 3.27, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloropropyl N-hexylcarbamate is sourced from PubChem (CID 177224868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).