3-bromopropyl N-(3-chloro-4-methylphenyl)carbamate

C11H13BrClNO2 — CID 103970695

IUPAC3-bromopropyl N-(3-chloro-4-methylphenyl)carbamate
SMILESCc1ccc(NC(=O)OCCCBr)cc1Cl
InChIInChI=1S/C11H13BrClNO2/c1-8-3-4-9(7-10(8)13)14-11(15)16-6-2-5-12/h3-4,7H,2,5-6H2,1H3,(H,14,15)
InChIKeySCUGDNCUWXVCBW-UHFFFAOYSA-N
MW306.59 g/mol
LogP3.98
Rot. Bonds4

About 3-bromopropyl N-(3-chloro-4-methylphenyl)carbamate

3-bromopropyl N-(3-chloro-4-methylphenyl)carbamate (PubChem CID 103970695) has the molecular formula C11H13BrClNO2 and a molecular weight of 306.59 g/mol. Its IUPAC name is 3-bromopropyl N-(3-chloro-4-methylphenyl)carbamate.

Molecular Properties

Compound Name3-bromopropyl N-(3-chloro-4-methylphenyl)carbamate
PubChem CID103970695
Molecular FormulaC11H13BrClNO2
Molecular Weight306.59 g/mol
Exact Mass304.98
IUPAC Name3-bromopropyl N-(3-chloro-4-methylphenyl)carbamate
SMILESCc1ccc(NC(=O)OCCCBr)cc1Cl
InChIInChI=1S/C11H13BrClNO2/c1-8-3-4-9(7-10(8)13)14-11(15)16-6-2-5-12/h3-4,7H,2,5-6H2,1H3,(H,14,15)
InChIKeySCUGDNCUWXVCBW-UHFFFAOYSA-N
XLogP3.98
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.59
LogP ≤ 53.98
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'}

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Related Compounds

2-aminoethyl N-(3-chloro-4-methylphenyl)carbamate
CID 79336918
2-piperidin-1-ylethyl N-(3-chloro-4-methylphenyl)carbamate;hydrochloride
CID 138398474
butyl N-(3-chloro-4-methoxyphenyl)carbamate
CID 19174402
ethyl 2-(3-chloro-4-methylanilino)-2-oxoacetate
CID 3368368
N,N'-bis(3-chloro-4-methylphenyl)decanediamide
CID 23010647
(2,6-dimethylphenyl) N-(3-chloro-4-methylphenyl)carbamate
CID 7996910
2-(propan-2-ylamino)ethyl N-(3,4-dichlorophenyl)carbamate
CID 79337426
ethyl N-(3-chloro-4-hydroxyphenyl)carbamate
CID 64787909
2-aminoethyl N-[3-(2-aminoethoxycarbonylamino)-4-methylphenyl]carbamate;ethane;molecular hydrogen
CID 156808117
2-[(3,4-dichlorophenyl)carbamoyloxy]ethyl propanoate
CID 159240658
[4-(2-aminoethyl)phenyl] N-(3-chloro-4-methylphenyl)carbamate
CID 79341773
1-(3-chloro-4-methylphenyl)-3-(methylamino)urea
CID 126971586

Frequently Asked Questions

What is the IUPAC name of 3-bromopropyl N-(3-chloro-4-methylphenyl)carbamate?
The IUPAC name of 3-bromopropyl N-(3-chloro-4-methylphenyl)carbamate (CID 103970695) is 3-bromopropyl N-(3-chloro-4-methylphenyl)carbamate.
What is the SMILES notation for 3-bromopropyl N-(3-chloro-4-methylphenyl)carbamate?
The canonical SMILES for 3-bromopropyl N-(3-chloro-4-methylphenyl)carbamate is Cc1ccc(NC(=O)OCCCBr)cc1Cl.
What is the InChIKey of 3-bromopropyl N-(3-chloro-4-methylphenyl)carbamate?
The InChIKey is SCUGDNCUWXVCBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrClNO2/c1-8-3-4-9(7-10(8)13)14-11(15)16-6-2-5-12/h3-4,7H,2,5-6H2,1H3,(H,14,15).
What are the key properties of 3-bromopropyl N-(3-chloro-4-methylphenyl)carbamate?
3-bromopropyl N-(3-chloro-4-methylphenyl)carbamate has a molecular weight of 306.59 g/mol, XLogP of 3.98, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromopropyl N-(3-chloro-4-methylphenyl)carbamate is sourced from PubChem (CID 103970695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).