2-[[(4-ethyl-1-hydroxycyclohexyl)methylamino]methyl]prop-2-enoic acid

C13H23NO3 — CID 103253435

IUPAC2-[[(4-ethyl-1-hydroxycyclohexyl)methylamino]methyl]prop-2-enoic acid
SMILESC=C(CNCC1(O)CCC(CC)CC1)C(=O)O
InChIInChI=1S/C13H23NO3/c1-3-11-4-6-13(17,7-5-11)9-14-8-10(2)12(15)16/h11,14,17H,2-9H2,1H3,(H,15,16)
InChIKeyCBFYRTLPBIXBEV-UHFFFAOYSA-N
MW241.33 g/mol
LogP1.55
Rot. Bonds6

About 2-[[(4-ethyl-1-hydroxycyclohexyl)methylamino]methyl]prop-2-enoic acid

2-[[(4-ethyl-1-hydroxycyclohexyl)methylamino]methyl]prop-2-enoic acid (PubChem CID 103253435) has the molecular formula C13H23NO3 and a molecular weight of 241.33 g/mol. Its IUPAC name is 2-[[(4-ethyl-1-hydroxycyclohexyl)methylamino]methyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[[(4-ethyl-1-hydroxycyclohexyl)methylamino]methyl]prop-2-enoic acid
PubChem CID103253435
Molecular FormulaC13H23NO3
Molecular Weight241.33 g/mol
Exact Mass241.17
IUPAC Name2-[[(4-ethyl-1-hydroxycyclohexyl)methylamino]methyl]prop-2-enoic acid
SMILESC=C(CNCC1(O)CCC(CC)CC1)C(=O)O
InChIInChI=1S/C13H23NO3/c1-3-11-4-6-13(17,7-5-11)9-14-8-10(2)12(15)16/h11,14,17H,2-9H2,1H3,(H,15,16)
InChIKeyCBFYRTLPBIXBEV-UHFFFAOYSA-N
XLogP1.55
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 51.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

ethyl 2-[[(4-ethyl-1-hydroxycyclohexyl)methylamino]methyl]prop-2-enoate
CID 103253445
4-ethyl-1-(ethylaminomethyl)cyclohexan-1-ol
CID 62773711
2-amino-3-[(4-ethyl-1-hydroxycyclohexyl)methylamino]propanoic acid
CID 103253424
4-[(4-ethyl-1-hydroxycyclohexyl)methylamino]-4-oxobutanoic acid
CID 65117218
2-(cyclopentylamino)-N-[(4-ethyl-1-hydroxycyclohexyl)methyl]acetamide
CID 65120006
2-[[(1-methylcyclopentyl)methylamino]methyl]prop-2-enoic acid
CID 103250801
4-ethyl-1-[(2-methylbutylamino)methyl]cyclohexan-1-ol
CID 65115854
N-[(4-ethyl-1-hydroxycyclohexyl)methyl]-2-methylpropanamide
CID 65124264
4-ethyl-1-[(4-hydroxybutylamino)methyl]cyclohexan-1-ol
CID 65118737
1-[(benzylamino)methyl]-4-ethylcyclohexan-1-ol
CID 62772640
N-[(4-ethyl-1-hydroxycyclohexyl)methyl]cyclopentanecarboxamide
CID 65121763
2-amino-N-[(4-ethyl-1-hydroxycyclohexyl)methyl]-3-methylbutanamide
CID 65120338

Frequently Asked Questions

What is the IUPAC name of 2-[[(4-ethyl-1-hydroxycyclohexyl)methylamino]methyl]prop-2-enoic acid?
The IUPAC name of 2-[[(4-ethyl-1-hydroxycyclohexyl)methylamino]methyl]prop-2-enoic acid (CID 103253435) is 2-[[(4-ethyl-1-hydroxycyclohexyl)methylamino]methyl]prop-2-enoic acid.
What is the SMILES notation for 2-[[(4-ethyl-1-hydroxycyclohexyl)methylamino]methyl]prop-2-enoic acid?
The canonical SMILES for 2-[[(4-ethyl-1-hydroxycyclohexyl)methylamino]methyl]prop-2-enoic acid is C=C(CNCC1(O)CCC(CC)CC1)C(=O)O.
What is the InChIKey of 2-[[(4-ethyl-1-hydroxycyclohexyl)methylamino]methyl]prop-2-enoic acid?
The InChIKey is CBFYRTLPBIXBEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO3/c1-3-11-4-6-13(17,7-5-11)9-14-8-10(2)12(15)16/h11,14,17H,2-9H2,1H3,(H,15,16).
What are the key properties of 2-[[(4-ethyl-1-hydroxycyclohexyl)methylamino]methyl]prop-2-enoic acid?
2-[[(4-ethyl-1-hydroxycyclohexyl)methylamino]methyl]prop-2-enoic acid has a molecular weight of 241.33 g/mol, XLogP of 1.55, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4-ethyl-1-hydroxycyclohexyl)methylamino]methyl]prop-2-enoic acid is sourced from PubChem (CID 103253435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).