2-[(1-cyclohexylpropylamino)methyl]prop-2-enoic acid

C13H23NO2 — CID 103249992

IUPAC2-[(1-cyclohexylpropylamino)methyl]prop-2-enoic acid
SMILESC=C(CNC(CC)C1CCCCC1)C(=O)O
InChIInChI=1S/C13H23NO2/c1-3-12(11-7-5-4-6-8-11)14-9-10(2)13(15)16/h11-12,14H,2-9H2,1H3,(H,15,16)
InChIKeyKAWQKUWDXMXJIF-UHFFFAOYSA-N
MW225.33 g/mol
LogP2.58
Rot. Bonds6

About 2-[(1-cyclohexylpropylamino)methyl]prop-2-enoic acid

2-[(1-cyclohexylpropylamino)methyl]prop-2-enoic acid (PubChem CID 103249992) has the molecular formula C13H23NO2 and a molecular weight of 225.33 g/mol. Its IUPAC name is 2-[(1-cyclohexylpropylamino)methyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[(1-cyclohexylpropylamino)methyl]prop-2-enoic acid
PubChem CID103249992
Molecular FormulaC13H23NO2
Molecular Weight225.33 g/mol
Exact Mass225.17
IUPAC Name2-[(1-cyclohexylpropylamino)methyl]prop-2-enoic acid
SMILESC=C(CNC(CC)C1CCCCC1)C(=O)O
InChIInChI=1S/C13H23NO2/c1-3-12(11-7-5-4-6-8-11)14-9-10(2)13(15)16/h11-12,14H,2-9H2,1H3,(H,15,16)
InChIKeyKAWQKUWDXMXJIF-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

propan-2-yl 2-(1-cyclohexylpropylamino)acetate
CID 62405403
2-amino-3-(1-cyclohexylpropylamino)propanoic acid
CID 103249979
1-cyclohexyl-N-ethylpropan-1-amine
CID 60817829
2-[(cycloheptylamino)methyl]prop-2-enoic acid
CID 103237247
3-(1-cyclohexylpropylamino)propanamide
CID 62407529
N-(1-cyclohexylpropyl)acetamide
CID 45119320
2-[(1-cyclopropylpropan-2-ylamino)methyl]prop-2-enoic acid
CID 103251168
1-cyclododecyl-N-propylpropan-1-amine
CID 79308094
2-[(3-ethylpentan-2-ylamino)methyl]prop-2-enoic acid
CID 103250756
2-chloro-N-(1-cyclohexylpropyl)acetamide
CID 62407197
3-(1-cyclohexylpropylamino)propane-1,2-diol
CID 76943229
2-(1-cyclohexylpropylsulfamoyl)acetic acid
CID 62405233

Frequently Asked Questions

What is the IUPAC name of 2-[(1-cyclohexylpropylamino)methyl]prop-2-enoic acid?
The IUPAC name of 2-[(1-cyclohexylpropylamino)methyl]prop-2-enoic acid (CID 103249992) is 2-[(1-cyclohexylpropylamino)methyl]prop-2-enoic acid.
What is the SMILES notation for 2-[(1-cyclohexylpropylamino)methyl]prop-2-enoic acid?
The canonical SMILES for 2-[(1-cyclohexylpropylamino)methyl]prop-2-enoic acid is C=C(CNC(CC)C1CCCCC1)C(=O)O.
What is the InChIKey of 2-[(1-cyclohexylpropylamino)methyl]prop-2-enoic acid?
The InChIKey is KAWQKUWDXMXJIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO2/c1-3-12(11-7-5-4-6-8-11)14-9-10(2)13(15)16/h11-12,14H,2-9H2,1H3,(H,15,16).
What are the key properties of 2-[(1-cyclohexylpropylamino)methyl]prop-2-enoic acid?
2-[(1-cyclohexylpropylamino)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-[(1-cyclohexylpropylamino)methyl]prop-2-enoic acid is sourced from PubChem (CID 103249992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).