2-[[(4-propylcyclohexyl)amino]methyl]prop-2-enoic acid

C13H23NO2 — CID 103245657

IUPAC2-[[(4-propylcyclohexyl)amino]methyl]prop-2-enoic acid
SMILESC=C(CNC1CCC(CCC)CC1)C(=O)O
InChIInChI=1S/C13H23NO2/c1-3-4-11-5-7-12(8-6-11)14-9-10(2)13(15)16/h11-12,14H,2-9H2,1H3,(H,15,16)
InChIKeyPXJGDWNAAVYLDO-UHFFFAOYSA-N
MW225.33 g/mol
LogP2.58
Rot. Bonds6

About 2-[[(4-propylcyclohexyl)amino]methyl]prop-2-enoic acid

2-[[(4-propylcyclohexyl)amino]methyl]prop-2-enoic acid (PubChem CID 103245657) has the molecular formula C13H23NO2 and a molecular weight of 225.33 g/mol. Its IUPAC name is 2-[[(4-propylcyclohexyl)amino]methyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[[(4-propylcyclohexyl)amino]methyl]prop-2-enoic acid
PubChem CID103245657
Molecular FormulaC13H23NO2
Molecular Weight225.33 g/mol
Exact Mass225.17
IUPAC Name2-[[(4-propylcyclohexyl)amino]methyl]prop-2-enoic acid
SMILESC=C(CNC1CCC(CCC)CC1)C(=O)O
InChIInChI=1S/C13H23NO2/c1-3-4-11-5-7-12(8-6-11)14-9-10(2)13(15)16/h11-12,14H,2-9H2,1H3,(H,15,16)
InChIKeyPXJGDWNAAVYLDO-UHFFFAOYSA-N
XLogP2.58
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.33
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[(cyclobutylamino)methyl]prop-2-enoic acid
CID 103250129
2-[(cycloheptylamino)methyl]prop-2-enoic acid
CID 103237247
N-tert-butyl-2-[(4-propylcyclohexyl)amino]acetamide
CID 60980793
2-[[(3,4-dimethylcyclohexyl)amino]methyl]prop-2-enoic acid
CID 103253355
2-[[(3-ethylcyclohexyl)amino]methyl]prop-2-enoic acid
CID 103253788
N-methyl-2-[(4-propylcycloheptyl)amino]acetamide
CID 65086398
butyl 2-[(4-propylcyclohexyl)amino]acetate
CID 54962947
4-[[(4-propylcycloheptyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 79530082
2-[(4-propylcyclohexyl)amino]ethylurea
CID 83111793
4-[[(4-propylcyclohexyl)amino]methyl]benzoic acid
CID 62215760
methyl 2,2-dimethyl-3-[(4-propylcyclohexyl)amino]propanoate
CID 79624157
2-[(4-propylcyclohexyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 54962940

Frequently Asked Questions

What is the IUPAC name of 2-[[(4-propylcyclohexyl)amino]methyl]prop-2-enoic acid?
The IUPAC name of 2-[[(4-propylcyclohexyl)amino]methyl]prop-2-enoic acid (CID 103245657) is 2-[[(4-propylcyclohexyl)amino]methyl]prop-2-enoic acid.
What is the SMILES notation for 2-[[(4-propylcyclohexyl)amino]methyl]prop-2-enoic acid?
The canonical SMILES for 2-[[(4-propylcyclohexyl)amino]methyl]prop-2-enoic acid is C=C(CNC1CCC(CCC)CC1)C(=O)O.
What is the InChIKey of 2-[[(4-propylcyclohexyl)amino]methyl]prop-2-enoic acid?
The InChIKey is PXJGDWNAAVYLDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO2/c1-3-4-11-5-7-12(8-6-11)14-9-10(2)13(15)16/h11-12,14H,2-9H2,1H3,(H,15,16).
What are the key properties of 2-[[(4-propylcyclohexyl)amino]methyl]prop-2-enoic acid?
2-[[(4-propylcyclohexyl)amino]methyl]prop-2-enoic acid has a molecular weight of 225.33 g/mol, XLogP of 2.58, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4-propylcyclohexyl)amino]methyl]prop-2-enoic acid is sourced from PubChem (CID 103245657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).