4-(aminomethyl)-1-prop-2-enylcyclohexane-1-carboxylic acid

C11H19NO2 — CID 69033804

IUPAC4-(aminomethyl)-1-prop-2-enylcyclohexane-1-carboxylic acid
SMILESC=CCC1(C(=O)O)CCC(CN)CC1
InChIInChI=1S/C11H19NO2/c1-2-5-11(10(13)14)6-3-9(8-12)4-7-11/h2,9H,1,3-8,12H2,(H,13,14)
InChIKeyRGRKRNSDCHBGHQ-UHFFFAOYSA-N
MW197.28 g/mol
LogP1.78
Rot. Bonds4

About 4-(aminomethyl)-1-prop-2-enylcyclohexane-1-carboxylic acid

4-(aminomethyl)-1-prop-2-enylcyclohexane-1-carboxylic acid (PubChem CID 69033804) has the molecular formula C11H19NO2 and a molecular weight of 197.28 g/mol. Its IUPAC name is 4-(aminomethyl)-1-prop-2-enylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-(aminomethyl)-1-prop-2-enylcyclohexane-1-carboxylic acid
PubChem CID69033804
Molecular FormulaC11H19NO2
Molecular Weight197.28 g/mol
Exact Mass197.14
IUPAC Name4-(aminomethyl)-1-prop-2-enylcyclohexane-1-carboxylic acid
SMILESC=CCC1(C(=O)O)CCC(CN)CC1
InChIInChI=1S/C11H19NO2/c1-2-5-11(10(13)14)6-3-9(8-12)4-7-11/h2,9H,1,3-8,12H2,(H,13,14)
InChIKeyRGRKRNSDCHBGHQ-UHFFFAOYSA-N
XLogP1.78
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.28
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Iodo-allyl gabapentin
CID 129693871
4-Amino-1-prop-2-enylcyclohexane-1-carboxylic acid
CID 19380926
4-(Aminomethyl)-1-propylcyclohexane-1-carboxylic acid
CID 21809735
3-(Aminomethyl)-5-methyloct-7-enoic acid
CID 21888177
3-(Aminomethyl)-5-methylnon-8-enoic acid
CID 21888375
cyclohexanamine;(2S)-2-prop-2-enyloctanoic acid
CID 42605326
(3S,5R)-3-(aminomethyl)-5-methyloct-7-enoic acid
CID 53241290
(3S,5R)-3-(aminomethyl)-5-methylnon-8-enoic acid
CID 57041689
(3S)-3-(aminomethyl)-5-methylnon-8-enoic acid
CID 57193308
(3S)-3-(aminomethyl)-5-methyloct-7-enoic acid
CID 57244683
2-[1-(Aminomethyl)-4-prop-2-enylcyclohexyl]acetic acid
CID 59780087
2-[1-(Aminomethyl)-4-methylidenecyclohexyl]acetic acid
CID 59780095

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-1-prop-2-enylcyclohexane-1-carboxylic acid?
The IUPAC name of 4-(aminomethyl)-1-prop-2-enylcyclohexane-1-carboxylic acid (CID 69033804) is 4-(aminomethyl)-1-prop-2-enylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-(aminomethyl)-1-prop-2-enylcyclohexane-1-carboxylic acid?
The canonical SMILES for 4-(aminomethyl)-1-prop-2-enylcyclohexane-1-carboxylic acid is C=CCC1(C(=O)O)CCC(CN)CC1.
What is the InChIKey of 4-(aminomethyl)-1-prop-2-enylcyclohexane-1-carboxylic acid?
The InChIKey is RGRKRNSDCHBGHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO2/c1-2-5-11(10(13)14)6-3-9(8-12)4-7-11/h2,9H,1,3-8,12H2,(H,13,14).
What are the key properties of 4-(aminomethyl)-1-prop-2-enylcyclohexane-1-carboxylic acid?
4-(aminomethyl)-1-prop-2-enylcyclohexane-1-carboxylic acid has a molecular weight of 197.28 g/mol, XLogP of 1.78, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-1-prop-2-enylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 69033804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).