4-[[3-(dimethylamino)propylamino]methyl]cyclohexane-1-carboxylic acid

C13H26N2O2 — CID 104964071

IUPAC4-[[3-(dimethylamino)propylamino]methyl]cyclohexane-1-carboxylic acid
SMILESCN(C)CCCNCC1CCC(C(=O)O)CC1
InChIInChI=1S/C13H26N2O2/c1-15(2)9-3-8-14-10-11-4-6-12(7-5-11)13(16)17/h11-12,14H,3-10H2,1-2H3,(H,16,17)
InChIKeyUMPUGNUCKOTAAJ-UHFFFAOYSA-N
MW242.36 g/mol
LogP1.42
Rot. Bonds7

About 4-[[3-(dimethylamino)propylamino]methyl]cyclohexane-1-carboxylic acid

4-[[3-(dimethylamino)propylamino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 104964071) has the molecular formula C13H26N2O2 and a molecular weight of 242.36 g/mol. Its IUPAC name is 4-[[3-(dimethylamino)propylamino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[3-(dimethylamino)propylamino]methyl]cyclohexane-1-carboxylic acid
PubChem CID104964071
Molecular FormulaC13H26N2O2
Molecular Weight242.36 g/mol
Exact Mass242.20
IUPAC Name4-[[3-(dimethylamino)propylamino]methyl]cyclohexane-1-carboxylic acid
SMILESCN(C)CCCNCC1CCC(C(=O)O)CC1
InChIInChI=1S/C13H26N2O2/c1-15(2)9-3-8-14-10-11-4-6-12(7-5-11)13(16)17/h11-12,14H,3-10H2,1-2H3,(H,16,17)
InChIKeyUMPUGNUCKOTAAJ-UHFFFAOYSA-N
XLogP1.42
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.36
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[[2-(diethylamino)ethylamino]methyl]cyclohexane-1-carboxylic acid
CID 79532481
4-[(2-acetamidoethylamino)methyl]cyclohexane-1-carboxylic acid
CID 79532227
4-[(3-pyrrolidin-1-ylpropylamino)methyl]cyclohexane-1-carboxylic acid
CID 79532798
4-[(2-ethoxyethylamino)methyl]cyclohexane-1-carboxylic acid
CID 79531975
4-[3-(dimethylamino)propyl-methylamino]cyclohexane-1-carboxylic acid
CID 117029342
4-[(2-propan-2-yloxyethylamino)methyl]cyclohexane-1-carboxylic acid
CID 79532230
4-[(dimethylsulfamoylamino)methyl]cyclohexane-1-carboxylic acid
CID 79526211
4-[[3-(dimethylamino)propyl-methylcarbamoyl]amino]cyclohexane-1-carboxylic acid
CID 63700992
4-[[2-(dimethylamino)ethylamino]methyl]cyclohexan-1-ol
CID 106133697
4-N-[2-(dimethylamino)ethyl]-1-N-[3-(dimethylamino)propyl]cyclohexane-1,4-dicarboxamide
CID 109147025
N-(cyclohex-3-en-1-ylmethyl)-N',N'-dimethylpropane-1,3-diamine
CID 43180683
4-(cyclopropylmethylamino)butanoic acid
CID 43377785

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(dimethylamino)propylamino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[3-(dimethylamino)propylamino]methyl]cyclohexane-1-carboxylic acid (CID 104964071) is 4-[[3-(dimethylamino)propylamino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[3-(dimethylamino)propylamino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[3-(dimethylamino)propylamino]methyl]cyclohexane-1-carboxylic acid is CN(C)CCCNCC1CCC(C(=O)O)CC1.
What is the InChIKey of 4-[[3-(dimethylamino)propylamino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is UMPUGNUCKOTAAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O2/c1-15(2)9-3-8-14-10-11-4-6-12(7-5-11)13(16)17/h11-12,14H,3-10H2,1-2H3,(H,16,17).
What are the key properties of 4-[[3-(dimethylamino)propylamino]methyl]cyclohexane-1-carboxylic acid?
4-[[3-(dimethylamino)propylamino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 242.36 g/mol, XLogP of 1.42, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(dimethylamino)propylamino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 104964071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).