4-[(3-pyrrolidin-1-ylpropylamino)methyl]cyclohexane-1-carboxylic acid

C15H28N2O2 — CID 79532798

IUPAC4-[(3-pyrrolidin-1-ylpropylamino)methyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(CNCCCN2CCCC2)CC1
InChIInChI=1S/C15H28N2O2/c18-15(19)14-6-4-13(5-7-14)12-16-8-3-11-17-9-1-2-10-17/h13-14,16H,1-12H2,(H,18,19)
InChIKeyOWKQLUMMNITXOR-UHFFFAOYSA-N
MW268.40 g/mol
LogP1.95
Rot. Bonds7

About 4-[(3-pyrrolidin-1-ylpropylamino)methyl]cyclohexane-1-carboxylic acid

4-[(3-pyrrolidin-1-ylpropylamino)methyl]cyclohexane-1-carboxylic acid (PubChem CID 79532798) has the molecular formula C15H28N2O2 and a molecular weight of 268.40 g/mol. Its IUPAC name is 4-[(3-pyrrolidin-1-ylpropylamino)methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(3-pyrrolidin-1-ylpropylamino)methyl]cyclohexane-1-carboxylic acid
PubChem CID79532798
Molecular FormulaC15H28N2O2
Molecular Weight268.40 g/mol
Exact Mass268.22
IUPAC Name4-[(3-pyrrolidin-1-ylpropylamino)methyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(CNCCCN2CCCC2)CC1
InChIInChI=1S/C15H28N2O2/c18-15(19)14-6-4-13(5-7-14)12-16-8-3-11-17-9-1-2-10-17/h13-14,16H,1-12H2,(H,18,19)
InChIKeyOWKQLUMMNITXOR-UHFFFAOYSA-N
XLogP1.95
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.40
LogP ≤ 51.95
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

2-(cyclopropylmethylamino)-N-(3-pyrrolidin-1-ylpropyl)acetamide;dihydrochloride
CID 119835575
4-[[3-(dimethylamino)propylamino]methyl]cyclohexane-1-carboxylic acid
CID 104964071
3-(3-piperidin-1-ylpropylcarbamoyl)cyclopentane-1-carboxylic acid
CID 103549965
N-(cyclopentylmethyl)-3-(4-methylpiperazin-1-yl)propan-1-amine
CID 62069634
4-piperidin-1-yl-N-(3-piperidin-1-ylpropyl)butan-1-amine
CID 142273923
4-[(2-acetamidoethylamino)methyl]cyclohexane-1-carboxylic acid
CID 79532227
2-(cyclopropylmethylamino)-N-[3-(4-methylpiperazin-1-yl)propyl]acetamide;trihydrochloride
CID 119901090
3-pyrrolidin-1-ylpropylcarbamic acid
CID 67998404
3-(4-pyrrolidin-1-ylbutylamino)propanoic acid
CID 82316559
4-[(2-ethoxyethylamino)methyl]cyclohexane-1-carboxylic acid
CID 79531975
2-(3-pyrrolidin-1-ylpropylcarbamoyl)cyclohexane-1-carboxylic acid
CID 43579840
N-(2,3-dihydro-1H-inden-2-ylmethyl)-3-pyrrolidin-1-ylpropan-1-amine
CID 106892883

Frequently Asked Questions

What is the IUPAC name of 4-[(3-pyrrolidin-1-ylpropylamino)methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[(3-pyrrolidin-1-ylpropylamino)methyl]cyclohexane-1-carboxylic acid (CID 79532798) is 4-[(3-pyrrolidin-1-ylpropylamino)methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[(3-pyrrolidin-1-ylpropylamino)methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[(3-pyrrolidin-1-ylpropylamino)methyl]cyclohexane-1-carboxylic acid is O=C(O)C1CCC(CNCCCN2CCCC2)CC1.
What is the InChIKey of 4-[(3-pyrrolidin-1-ylpropylamino)methyl]cyclohexane-1-carboxylic acid?
The InChIKey is OWKQLUMMNITXOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2O2/c18-15(19)14-6-4-13(5-7-14)12-16-8-3-11-17-9-1-2-10-17/h13-14,16H,1-12H2,(H,18,19).
What are the key properties of 4-[(3-pyrrolidin-1-ylpropylamino)methyl]cyclohexane-1-carboxylic acid?
4-[(3-pyrrolidin-1-ylpropylamino)methyl]cyclohexane-1-carboxylic acid has a molecular weight of 268.40 g/mol, XLogP of 1.95, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-pyrrolidin-1-ylpropylamino)methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 79532798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).