(2-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methyl-[(1R,2R)-2-methylcyclohexyl]azanium

C19H29ClNO2+ — CID 2238140

IUPAC(2-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methyl-[(1R,2R)-2-methylcyclohexyl]azanium
SMILESC=CCOc1cc(Cl)c(C[NH2+][C@@H]2CCCC[C@H]2C)cc1OCC
InChIInChI=1S/C19H28ClNO2/c1-4-10-23-19-12-16(20)15(11-18(19)22-5-2)13-21-17-9-7-6-8-14(17)3/h4,11-12,14,17,21H,1,5-10,13H2,2-3H3/p+1/t14-,17-/m1/s1
InChIKeyFKFUXXZCMLHBJY-RHSMWYFYSA-O
MW338.90 g/mol
LogP3.95
Rot. Bonds8

About (2-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methyl-[(1R,2R)-2-methylcyclohexyl]azanium

(2-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methyl-[(1R,2R)-2-methylcyclohexyl]azanium (PubChem CID 2238140) has the molecular formula C19H29ClNO2+ and a molecular weight of 338.90 g/mol. Its IUPAC name is (2-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methyl-[(1R,2R)-2-methylcyclohexyl]azanium.

Molecular Properties

Compound Name(2-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methyl-[(1R,2R)-2-methylcyclohexyl]azanium
PubChem CID2238140
Molecular FormulaC19H29ClNO2+
Molecular Weight338.90 g/mol
Exact Mass338.19
IUPAC Name(2-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methyl-[(1R,2R)-2-methylcyclohexyl]azanium
SMILESC=CCOc1cc(Cl)c(C[NH2+][C@@H]2CCCC[C@H]2C)cc1OCC
InChIInChI=1S/C19H28ClNO2/c1-4-10-23-19-12-16(20)15(11-18(19)22-5-2)13-21-17-9-7-6-8-14(17)3/h4,11-12,14,17,21H,1,5-10,13H2,2-3H3/p+1/t14-,17-/m1/s1
InChIKeyFKFUXXZCMLHBJY-RHSMWYFYSA-O
XLogP3.95
TPSA35.07 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.90
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-but-3-enyl-2-chloro-4,5-diethoxybenzene
CID 83943749
N-[(2-chloro-4,5-diethoxyphenyl)methyl]cyclooctanamine
CID 66532386
1-chloro-4,5-diethoxy-2-(2-methylbut-3-enyl)benzene
CID 83943768
(3-chloro-4-methoxyphenyl)methyl-[(1R,2S)-2-methylcyclohexyl]azanium
CID 2237741
1-[(2-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methyl]-2-phenylhydrazine
CID 169385814
N-[(2-chloro-5-ethoxy-4-methoxyphenyl)methyl]cyclooctanamine
CID 66532495
N-[(2-chloro-5-ethoxy-4-propoxyphenyl)methyl]cycloheptanamine
CID 66532216
N-[(2-chloro-4-ethoxy-5-methoxyphenyl)methyl]prop-2-en-1-amine
CID 66530458
1-(1-bromo-2-cyclopropylethyl)-2-chloro-4,5-diethoxybenzene
CID 63444637
(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl-cyclohexylazanium
CID 2215570
1-bromo-4-chloro-5-[(4-ethoxyphenyl)methyl]-2-prop-2-enoxybenzene
CID 86728582
(2,5-dichloro-4-ethoxyphenyl)-(2-methylcyclopentyl)methanamine
CID 107178137

Frequently Asked Questions

What is the IUPAC name of (2-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methyl-[(1R,2R)-2-methylcyclohexyl]azanium?
The IUPAC name of (2-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methyl-[(1R,2R)-2-methylcyclohexyl]azanium (CID 2238140) is (2-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methyl-[(1R,2R)-2-methylcyclohexyl]azanium.
What is the SMILES notation for (2-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methyl-[(1R,2R)-2-methylcyclohexyl]azanium?
The canonical SMILES for (2-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methyl-[(1R,2R)-2-methylcyclohexyl]azanium is C=CCOc1cc(Cl)c(C[NH2+][C@@H]2CCCC[C@H]2C)cc1OCC.
What is the InChIKey of (2-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methyl-[(1R,2R)-2-methylcyclohexyl]azanium?
The InChIKey is FKFUXXZCMLHBJY-RHSMWYFYSA-O. The full InChI is InChI=1S/C19H28ClNO2/c1-4-10-23-19-12-16(20)15(11-18(19)22-5-2)13-21-17-9-7-6-8-14(17)3/h4,11-12,14,17,21H,1,5-10,13H2,2-3H3/p+1/t14-,17-/m1/s1.
What are the key properties of (2-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methyl-[(1R,2R)-2-methylcyclohexyl]azanium?
(2-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methyl-[(1R,2R)-2-methylcyclohexyl]azanium has a molecular weight of 338.90 g/mol, XLogP of 3.95, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methyl-[(1R,2R)-2-methylcyclohexyl]azanium is sourced from PubChem (CID 2238140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).