[4-(2-bromoethoxymethyl)cyclohexyl]-methylcarbamic acid

C11H20BrNO3 — CID 22567962

IUPAC[4-(2-bromoethoxymethyl)cyclohexyl]-methylcarbamic acid
SMILESCN(C(=O)O)C1CCC(COCCBr)CC1
InChIInChI=1S/C11H20BrNO3/c1-13(11(14)15)10-4-2-9(3-5-10)8-16-7-6-12/h9-10H,2-8H2,1H3,(H,14,15)
InChIKeyOBRXNIWECIGQCA-UHFFFAOYSA-N
MW294.19 g/mol
LogP2.57
Rot. Bonds5

About [4-(2-bromoethoxymethyl)cyclohexyl]-methylcarbamic acid

[4-(2-bromoethoxymethyl)cyclohexyl]-methylcarbamic acid (PubChem CID 22567962) has the molecular formula C11H20BrNO3 and a molecular weight of 294.19 g/mol. Its IUPAC name is [4-(2-bromoethoxymethyl)cyclohexyl]-methylcarbamic acid.

Molecular Properties

Compound Name[4-(2-bromoethoxymethyl)cyclohexyl]-methylcarbamic acid
PubChem CID22567962
Molecular FormulaC11H20BrNO3
Molecular Weight294.19 g/mol
Exact Mass293.06
IUPAC Name[4-(2-bromoethoxymethyl)cyclohexyl]-methylcarbamic acid
SMILESCN(C(=O)O)C1CCC(COCCBr)CC1
InChIInChI=1S/C11H20BrNO3/c1-13(11(14)15)10-4-2-9(3-5-10)8-16-7-6-12/h9-10H,2-8H2,1H3,(H,14,15)
InChIKeyOBRXNIWECIGQCA-UHFFFAOYSA-N
XLogP2.57
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.19
LogP ≤ 52.57
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 [4-(2-bromoethoxymethyl)cyclohexyl]-methylcarbamic acid 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

methyl-[4-[3-[methyl(prop-2-enyl)amino]propoxymethyl]cyclohexyl]carbamic acid
CID 22567632
[4-(3-bromopropoxy)cyclohexyl]-methylcarbamic acid
CID 22567793
[4-(3-bromopropoxymethyl)cyclohexyl]methylcarbamic acid
CID 141050296
methyl 2-[2-(cyclopropylmethoxy)ethyl-methylamino]acetate
CID 79006432
2-(cyclopropylmethoxy)-N-methyl-N-piperidin-4-ylacetamide
CID 119444460
1-[[2-(cyclopropylmethoxy)ethyl-methylcarbamoyl]amino]cyclobutane-1-carboxylic acid
CID 81163350
[4-[5-(dimethylamino)pentoxy]cyclohexyl]-methylcarbamic acid
CID 22567642
1-cyclopentyl-2-[2-(cyclopropylmethoxy)ethyl-methylamino]ethanone
CID 104750980
3-[2-(cyclopropylmethoxy)ethyl-methylamino]-2,2-dimethyl-3-oxopropanoic acid
CID 82821123
[4-(2,2-dibromoethenyl)cyclohexyl]-methylcarbamic acid
CID 22236336
N-[2-(cyclopropylmethoxy)ethyl]-2-hydroxy-N,2-dimethylpropanamide
CID 103430227
4-[[2-(cyclopropylmethoxy)ethyl-methylamino]methyl]-4-hydroxycyclohexane-1-carboxylic acid
CID 106498802

Frequently Asked Questions

What is the IUPAC name of [4-(2-bromoethoxymethyl)cyclohexyl]-methylcarbamic acid?
The IUPAC name of [4-(2-bromoethoxymethyl)cyclohexyl]-methylcarbamic acid (CID 22567962) is [4-(2-bromoethoxymethyl)cyclohexyl]-methylcarbamic acid.
What is the SMILES notation for [4-(2-bromoethoxymethyl)cyclohexyl]-methylcarbamic acid?
The canonical SMILES for [4-(2-bromoethoxymethyl)cyclohexyl]-methylcarbamic acid is CN(C(=O)O)C1CCC(COCCBr)CC1.
What is the InChIKey of [4-(2-bromoethoxymethyl)cyclohexyl]-methylcarbamic acid?
The InChIKey is OBRXNIWECIGQCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20BrNO3/c1-13(11(14)15)10-4-2-9(3-5-10)8-16-7-6-12/h9-10H,2-8H2,1H3,(H,14,15).
What are the key properties of [4-(2-bromoethoxymethyl)cyclohexyl]-methylcarbamic acid?
[4-(2-bromoethoxymethyl)cyclohexyl]-methylcarbamic acid has a molecular weight of 294.19 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-bromoethoxymethyl)cyclohexyl]-methylcarbamic acid is sourced from PubChem (CID 22567962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).