2-amino-4-methylcyclohex-3-ene-1-carboxylic acid;hydrochloride

C8H14ClNO2 — CID 19958299

IUPAC2-amino-4-methylcyclohex-3-ene-1-carboxylic acid;hydrochloride
SMILESCC1=CC(N)C(C(=O)O)CC1.Cl
InChIInChI=1S/C8H13NO2.ClH/c1-5-2-3-6(8(10)11)7(9)4-5;/h4,6-7H,2-3,9H2,1H3,(H,10,11);1H
InChIKeyVLSJGZWMTFGHKQ-UHFFFAOYSA-N
MW191.66 g/mol
LogP1.18
Rot. Bonds1

About 2-amino-4-methylcyclohex-3-ene-1-carboxylic acid;hydrochloride

2-amino-4-methylcyclohex-3-ene-1-carboxylic acid;hydrochloride (PubChem CID 19958299) has the molecular formula C8H14ClNO2 and a molecular weight of 191.66 g/mol. Its IUPAC name is 2-amino-4-methylcyclohex-3-ene-1-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name2-amino-4-methylcyclohex-3-ene-1-carboxylic acid;hydrochloride
PubChem CID19958299
Molecular FormulaC8H14ClNO2
Molecular Weight191.66 g/mol
Exact Mass191.07
IUPAC Name2-amino-4-methylcyclohex-3-ene-1-carboxylic acid;hydrochloride
SMILESCC1=CC(N)C(C(=O)O)CC1.Cl
InChIInChI=1S/C8H13NO2.ClH/c1-5-2-3-6(8(10)11)7(9)4-5;/h4,6-7H,2-3,9H2,1H3,(H,10,11);1H
InChIKeyVLSJGZWMTFGHKQ-UHFFFAOYSA-N
XLogP1.18
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.66
LogP ≤ 51.18
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

(4R)-1,3-dimethyl-4-prop-1-en-2-ylcyclohexene
CID 167459403
2-methyl-2-[(1S,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]propanoic acid
CID 11586606
trans-(1R,2R)-2-amino-3-methylidenecyclopentane-1-carboxylic acid;hydrochloride
CID 45265300
2-[(1S,2R)-2,4-dimethylcyclohex-3-en-1-yl]acetic acid
CID 89187199
2-[(1S,2R,3E,7E)-2-hydroxy-4,8-dimethylcyclodeca-3,7-dien-1-yl]prop-2-enoic acid
CID 90659154
3-methylcyclotetradec-2-ene-1-carboxylic acid
CID 123696778
cis-(1R,2S)-2-amino-4-methylidenecyclohexane-1-carboxylic acid;hydrochloride
CID 45263933
(1R,2R,3S)-2-amino-3-methylcyclopentane-1-carboxylic acid
CID 95757427
(1S,2R)-2-aminocyclohex-3-ene-1-carboxylic acid
CID 7016465
(1R,4S,4aR,8aR)-4-[(2S)-1-hydroxypropan-2-yl]-6-methyl-1,2,3,4,4a,7,8,8a-octahydronaphthalene-1-carboxylic acid
CID 139590235
2-[(1R,4aS,8aS)-7-methyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl]prop-2-enoic acid
CID 163001123
(1R,2S,3S)-3,5-dimethylcyclohex-4-ene-1,2-dicarboxylic acid
CID 7071592

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-methylcyclohex-3-ene-1-carboxylic acid;hydrochloride?
The IUPAC name of 2-amino-4-methylcyclohex-3-ene-1-carboxylic acid;hydrochloride (CID 19958299) is 2-amino-4-methylcyclohex-3-ene-1-carboxylic acid;hydrochloride.
What is the SMILES notation for 2-amino-4-methylcyclohex-3-ene-1-carboxylic acid;hydrochloride?
The canonical SMILES for 2-amino-4-methylcyclohex-3-ene-1-carboxylic acid;hydrochloride is CC1=CC(N)C(C(=O)O)CC1.Cl.
What is the InChIKey of 2-amino-4-methylcyclohex-3-ene-1-carboxylic acid;hydrochloride?
The InChIKey is VLSJGZWMTFGHKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO2.ClH/c1-5-2-3-6(8(10)11)7(9)4-5;/h4,6-7H,2-3,9H2,1H3,(H,10,11);1H.
What are the key properties of 2-amino-4-methylcyclohex-3-ene-1-carboxylic acid;hydrochloride?
2-amino-4-methylcyclohex-3-ene-1-carboxylic acid;hydrochloride has a molecular weight of 191.66 g/mol, XLogP of 1.18, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-methylcyclohex-3-ene-1-carboxylic acid;hydrochloride is sourced from PubChem (CID 19958299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).