[4-(3-bromopropoxy)cyclohexyl]-methylcarbamic acid

C11H20BrNO3 — CID 22567793

IUPAC[4-(3-bromopropoxy)cyclohexyl]-methylcarbamic acid
SMILESCN(C(=O)O)C1CCC(OCCCBr)CC1
InChIInChI=1S/C11H20BrNO3/c1-13(11(14)15)9-3-5-10(6-4-9)16-8-2-7-12/h9-10H,2-8H2,1H3,(H,14,15)
InChIKeyHEIDRYNLSSRHIT-UHFFFAOYSA-N
MW294.19 g/mol
LogP2.71
Rot. Bonds5

About [4-(3-bromopropoxy)cyclohexyl]-methylcarbamic acid

[4-(3-bromopropoxy)cyclohexyl]-methylcarbamic acid (PubChem CID 22567793) has the molecular formula C11H20BrNO3 and a molecular weight of 294.19 g/mol. Its IUPAC name is [4-(3-bromopropoxy)cyclohexyl]-methylcarbamic acid.

Molecular Properties

Compound Name[4-(3-bromopropoxy)cyclohexyl]-methylcarbamic acid
PubChem CID22567793
Molecular FormulaC11H20BrNO3
Molecular Weight294.19 g/mol
Exact Mass293.06
IUPAC Name[4-(3-bromopropoxy)cyclohexyl]-methylcarbamic acid
SMILESCN(C(=O)O)C1CCC(OCCCBr)CC1
InChIInChI=1S/C11H20BrNO3/c1-13(11(14)15)9-3-5-10(6-4-9)16-8-2-7-12/h9-10H,2-8H2,1H3,(H,14,15)
InChIKeyHEIDRYNLSSRHIT-UHFFFAOYSA-N
XLogP2.71
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 ≤ 52.71
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

[4-[5-(dimethylamino)pentoxy]cyclohexyl]-methylcarbamic acid
CID 22567642
tert-butyl N-[4-(3-bromopropoxy)cyclohexyl]-N-methylcarbamate
CID 69199156
methyl-[4-[4-[methyl(propyl)amino]butoxy]cyclohexyl]carbamic acid
CID 20760582
[4-[3-[3-hydroxypropyl(methyl)amino]-3-oxopropoxy]cyclohexyl]-methylcarbamic acid
CID 22280845
[4-(2-bromoethoxymethyl)cyclohexyl]-methylcarbamic acid
CID 22567962
4-(4-bromobutoxy)piperidine-1-carboxylic acid
CID 22279485
2-[4-(dimethylamino)cyclohexyl]oxyethanol
CID 66563849
[4-(2,2-dibromoethenyl)cyclohexyl]-methylcarbamic acid
CID 22236336
tert-butyl N-methyl-N-[4-[4-[methyl(prop-2-enyl)amino]butoxy]cyclohexyl]carbamate
CID 69197678
benzyl N-[4-[6-[2-hydroxyethyl(methyl)amino]hexoxy]cyclohexyl]-N-methylcarbamate
CID 69198867
4-(4-methoxybutoxy)cyclohexane-1-carboxylic acid
CID 114451014
tert-butyl 4-(7-bromoheptoxy)piperidine-1-carboxylate
CID 171081710

Frequently Asked Questions

What is the IUPAC name of [4-(3-bromopropoxy)cyclohexyl]-methylcarbamic acid?
The IUPAC name of [4-(3-bromopropoxy)cyclohexyl]-methylcarbamic acid (CID 22567793) is [4-(3-bromopropoxy)cyclohexyl]-methylcarbamic acid.
What is the SMILES notation for [4-(3-bromopropoxy)cyclohexyl]-methylcarbamic acid?
The canonical SMILES for [4-(3-bromopropoxy)cyclohexyl]-methylcarbamic acid is CN(C(=O)O)C1CCC(OCCCBr)CC1.
What is the InChIKey of [4-(3-bromopropoxy)cyclohexyl]-methylcarbamic acid?
The InChIKey is HEIDRYNLSSRHIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20BrNO3/c1-13(11(14)15)9-3-5-10(6-4-9)16-8-2-7-12/h9-10H,2-8H2,1H3,(H,14,15).
What are the key properties of [4-(3-bromopropoxy)cyclohexyl]-methylcarbamic acid?
[4-(3-bromopropoxy)cyclohexyl]-methylcarbamic acid has a molecular weight of 294.19 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-bromopropoxy)cyclohexyl]-methylcarbamic acid is sourced from PubChem (CID 22567793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).