[4-[3-(dimethylamino)prop-1-ynyl]cyclohexyl]-methylcarbamic acid

C13H22N2O2 — CID 22567888

IUPAC[4-[3-(dimethylamino)prop-1-ynyl]cyclohexyl]-methylcarbamic acid
SMILESCN(C)CC#CC1CCC(N(C)C(=O)O)CC1
InChIInChI=1S/C13H22N2O2/c1-14(2)10-4-5-11-6-8-12(9-7-11)15(3)13(16)17/h11-12H,6-10H2,1-3H3,(H,16,17)
InChIKeyLHGCWUYRKZMBDN-UHFFFAOYSA-N
MW238.33 g/mol
LogP1.72
Rot. Bonds2

About [4-[3-(dimethylamino)prop-1-ynyl]cyclohexyl]-methylcarbamic acid

[4-[3-(dimethylamino)prop-1-ynyl]cyclohexyl]-methylcarbamic acid (PubChem CID 22567888) has the molecular formula C13H22N2O2 and a molecular weight of 238.33 g/mol. Its IUPAC name is [4-[3-(dimethylamino)prop-1-ynyl]cyclohexyl]-methylcarbamic acid.

Molecular Properties

Compound Name[4-[3-(dimethylamino)prop-1-ynyl]cyclohexyl]-methylcarbamic acid
PubChem CID22567888
Molecular FormulaC13H22N2O2
Molecular Weight238.33 g/mol
Exact Mass238.17
IUPAC Name[4-[3-(dimethylamino)prop-1-ynyl]cyclohexyl]-methylcarbamic acid
SMILESCN(C)CC#CC1CCC(N(C)C(=O)O)CC1
InChIInChI=1S/C13H22N2O2/c1-14(2)10-4-5-11-6-8-12(9-7-11)15(3)13(16)17/h11-12H,6-10H2,1-3H3,(H,16,17)
InChIKeyLHGCWUYRKZMBDN-UHFFFAOYSA-N
XLogP1.72
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(4-ethylcyclohexyl)-N,N-dimethylprop-2-yn-1-amine
CID 173219233
methyl-(4-oxocyclohexyl)carbamic acid
CID 22236346
(4-methoxyphenyl) N-methyl-N-[4-[3-[methyl(propyl)amino]prop-1-ynyl]cyclohexyl]carbamate
CID 69198913
4-but-1-ynyl-N,N-dimethylcyclohexan-1-amine
CID 144740553
(4-chlorophenyl) N-methyl-N-[4-[3-[methyl(propyl)amino]prop-1-ynyl]cyclohexyl]carbamate
CID 10270911
1-[2-[3-(dimethylamino)prop-1-ynyl]piperidin-1-yl]ethanone
CID 14761798
[4-[5-(dimethylamino)pentoxy]cyclohexyl]-methylcarbamic acid
CID 22567642
(4-chlorophenyl) N-[4-[4-(dimethylamino)but-1-ynyl]cyclohexyl]-N-methylcarbamate
CID 69196484
[4-(2,2-dibromoethenyl)cyclohexyl]-methylcarbamic acid
CID 22236336
[4-(2-bromoethoxymethyl)cyclohexyl]-methylcarbamic acid
CID 22567962
(2-cyanospiro[3.5]nonan-7-yl)-methylcarbamic acid
CID 146598348
(4-cyano-4-methylcyclohexyl)-methylcarbamic acid
CID 67503005

Frequently Asked Questions

What is the IUPAC name of [4-[3-(dimethylamino)prop-1-ynyl]cyclohexyl]-methylcarbamic acid?
The IUPAC name of [4-[3-(dimethylamino)prop-1-ynyl]cyclohexyl]-methylcarbamic acid (CID 22567888) is [4-[3-(dimethylamino)prop-1-ynyl]cyclohexyl]-methylcarbamic acid.
What is the SMILES notation for [4-[3-(dimethylamino)prop-1-ynyl]cyclohexyl]-methylcarbamic acid?
The canonical SMILES for [4-[3-(dimethylamino)prop-1-ynyl]cyclohexyl]-methylcarbamic acid is CN(C)CC#CC1CCC(N(C)C(=O)O)CC1.
What is the InChIKey of [4-[3-(dimethylamino)prop-1-ynyl]cyclohexyl]-methylcarbamic acid?
The InChIKey is LHGCWUYRKZMBDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2/c1-14(2)10-4-5-11-6-8-12(9-7-11)15(3)13(16)17/h11-12H,6-10H2,1-3H3,(H,16,17).
What are the key properties of [4-[3-(dimethylamino)prop-1-ynyl]cyclohexyl]-methylcarbamic acid?
[4-[3-(dimethylamino)prop-1-ynyl]cyclohexyl]-methylcarbamic acid has a molecular weight of 238.33 g/mol, XLogP of 1.72, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(dimethylamino)prop-1-ynyl]cyclohexyl]-methylcarbamic acid is sourced from PubChem (CID 22567888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).