4-[2-(1H-pyrrol-3-yl)ethylamino]cyclohexane-1-carboxylic acid

C13H20N2O2 — CID 115149129

IUPAC4-[2-(1H-pyrrol-3-yl)ethylamino]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(NCCc2cc[nH]c2)CC1
InChIInChI=1S/C13H20N2O2/c16-13(17)11-1-3-12(4-2-11)15-8-6-10-5-7-14-9-10/h5,7,9,11-12,14-15H,1-4,6,8H2,(H,16,17)
InChIKeyZSAOOSFZIXBYLI-UHFFFAOYSA-N
MW236.31 g/mol
LogP1.79
Rot. Bonds5

About 4-[2-(1H-pyrrol-3-yl)ethylamino]cyclohexane-1-carboxylic acid

4-[2-(1H-pyrrol-3-yl)ethylamino]cyclohexane-1-carboxylic acid (PubChem CID 115149129) has the molecular formula C13H20N2O2 and a molecular weight of 236.31 g/mol. Its IUPAC name is 4-[2-(1H-pyrrol-3-yl)ethylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[2-(1H-pyrrol-3-yl)ethylamino]cyclohexane-1-carboxylic acid
PubChem CID115149129
Molecular FormulaC13H20N2O2
Molecular Weight236.31 g/mol
Exact Mass236.15
IUPAC Name4-[2-(1H-pyrrol-3-yl)ethylamino]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(NCCc2cc[nH]c2)CC1
InChIInChI=1S/C13H20N2O2/c16-13(17)11-1-3-12(4-2-11)15-8-6-10-5-7-14-9-10/h5,7,9,11-12,14-15H,1-4,6,8H2,(H,16,17)
InChIKeyZSAOOSFZIXBYLI-UHFFFAOYSA-N
XLogP1.79
TPSA65.12 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

4-(1H-pyrrol-3-ylmethylamino)cyclohexane-1-carboxylic acid
CID 115149093
4-N-[2-(1H-pyrrol-3-yl)ethyl]cyclohexane-1,4-diamine
CID 115149878
1-[3-(1H-pyrrol-3-yl)propyl]piperidine-4-carboxylic acid
CID 82476458
4-(5-phenylpentylamino)cyclohexane-1-carboxylic acid
CID 122030961
N-[2-(1H-pyrrol-3-yl)ethyl]azetidine-3-carboxamide
CID 115159020
2-[2-(1H-pyrrol-3-yl)ethylcarbamoyl]cyclopropane-1-carboxylic acid
CID 115165433
4-(2-quinolin-3-ylethylamino)cyclohexane-1-carboxylic acid
CID 167889183
2-(cyclopropylamino)-N-(1H-pyrrol-3-ylmethyl)acetamide
CID 106384770
4-[2-(2,3-dichlorophenyl)ethylamino]cyclohexane-1-carboxylic acid
CID 122030535
4-(2-naphthalen-1-ylethylamino)cyclohexane-1-carboxylic acid
CID 122031153
N-[4-[2-(cyclopropylamino)ethyl]phenyl]cyclopropanecarboxamide
CID 82262226
4-[2-(2-nitrophenyl)ethylamino]cyclohexane-1-carboxylic acid
CID 63064027

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1H-pyrrol-3-yl)ethylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[2-(1H-pyrrol-3-yl)ethylamino]cyclohexane-1-carboxylic acid (CID 115149129) is 4-[2-(1H-pyrrol-3-yl)ethylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[2-(1H-pyrrol-3-yl)ethylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[2-(1H-pyrrol-3-yl)ethylamino]cyclohexane-1-carboxylic acid is O=C(O)C1CCC(NCCc2cc[nH]c2)CC1.
What is the InChIKey of 4-[2-(1H-pyrrol-3-yl)ethylamino]cyclohexane-1-carboxylic acid?
The InChIKey is ZSAOOSFZIXBYLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2/c16-13(17)11-1-3-12(4-2-11)15-8-6-10-5-7-14-9-10/h5,7,9,11-12,14-15H,1-4,6,8H2,(H,16,17).
What are the key properties of 4-[2-(1H-pyrrol-3-yl)ethylamino]cyclohexane-1-carboxylic acid?
4-[2-(1H-pyrrol-3-yl)ethylamino]cyclohexane-1-carboxylic acid has a molecular weight of 236.31 g/mol, XLogP of 1.79, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1H-pyrrol-3-yl)ethylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 115149129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).