(4-methylphenyl) N,N-bis(2-chloroethyl)carbamate

C12H15Cl2NO2 — CID 67349744

IUPAC(4-methylphenyl) N,N-bis(2-chloroethyl)carbamate
SMILESCc1ccc(OC(=O)N(CCCl)CCCl)cc1
InChIInChI=1S/C12H15Cl2NO2/c1-10-2-4-11(5-3-10)17-12(16)15(8-6-13)9-7-14/h2-5H,6-9H2,1H3
InChIKeyZTSIAZKECHUSRF-UHFFFAOYSA-N
MW276.16 g/mol
LogP3.27
Rot. Bonds5

About (4-methylphenyl) N,N-bis(2-chloroethyl)carbamate

(4-methylphenyl) N,N-bis(2-chloroethyl)carbamate (PubChem CID 67349744) has the molecular formula C12H15Cl2NO2 and a molecular weight of 276.16 g/mol. Its IUPAC name is (4-methylphenyl) N,N-bis(2-chloroethyl)carbamate.

Molecular Properties

Compound Name(4-methylphenyl) N,N-bis(2-chloroethyl)carbamate
PubChem CID67349744
Molecular FormulaC12H15Cl2NO2
Molecular Weight276.16 g/mol
Exact Mass275.05
IUPAC Name(4-methylphenyl) N,N-bis(2-chloroethyl)carbamate
SMILESCc1ccc(OC(=O)N(CCCl)CCCl)cc1
InChIInChI=1S/C12H15Cl2NO2/c1-10-2-4-11(5-3-10)17-12(16)15(8-6-13)9-7-14/h2-5H,6-9H2,1H3
InChIKeyZTSIAZKECHUSRF-UHFFFAOYSA-N
XLogP3.27
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.16
LogP ≤ 53.27
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

2-[4-[bis(2-chloroethyl)carbamoyloxy]phenyl]acetic acid
CID 21271939
[4-[1,2-bis(4-methoxyphenyl)but-1-enyl]phenyl] N,N-bis(2-chloroethyl)carbamate
CID 70442648
bis(4-methylphenyl) butanedioate
CID 14740597
(4-methylphenyl) methylsulfanylformate
CID 14404355
[3-[bis(2-chloroethyl)carbamoyloxy]phenyl]-(2-chloroethyl)carbamic acid
CID 70583651
(4-methylphenyl) N,N-bis(2-ethylhexyl)carbamate
CID 101477311
(4-methylphenyl) hydrogen carbonate
CID 19016637
bis(4-methylphenyl) carbonate;ethane
CID 145416039
N-(2-chloroethyl)-N-ethyl-4-methoxybenzamide
CID 63395129
(4-methylphenyl) acetate;zinc
CID 159589232
bis(4-methylphenyl) hexanedioate
CID 521615
ethane;(4-methylphenyl) carbonochloridate;uranium
CID 176941938

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl) N,N-bis(2-chloroethyl)carbamate?
The IUPAC name of (4-methylphenyl) N,N-bis(2-chloroethyl)carbamate (CID 67349744) is (4-methylphenyl) N,N-bis(2-chloroethyl)carbamate.
What is the SMILES notation for (4-methylphenyl) N,N-bis(2-chloroethyl)carbamate?
The canonical SMILES for (4-methylphenyl) N,N-bis(2-chloroethyl)carbamate is Cc1ccc(OC(=O)N(CCCl)CCCl)cc1.
What is the InChIKey of (4-methylphenyl) N,N-bis(2-chloroethyl)carbamate?
The InChIKey is ZTSIAZKECHUSRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Cl2NO2/c1-10-2-4-11(5-3-10)17-12(16)15(8-6-13)9-7-14/h2-5H,6-9H2,1H3.
What are the key properties of (4-methylphenyl) N,N-bis(2-chloroethyl)carbamate?
(4-methylphenyl) N,N-bis(2-chloroethyl)carbamate has a molecular weight of 276.16 g/mol, XLogP of 3.27, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl) N,N-bis(2-chloroethyl)carbamate is sourced from PubChem (CID 67349744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).