(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl-cyclohexylazanium

C17H25ClNO2+ — CID 2215570

IUPAC(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl-cyclohexylazanium
SMILESC=CCOc1c(Cl)cc(C[NH2+]C2CCCCC2)cc1OC
InChIInChI=1S/C17H24ClNO2/c1-3-9-21-17-15(18)10-13(11-16(17)20-2)12-19-14-7-5-4-6-8-14/h3,10-11,14,19H,1,4-9,12H2,2H3/p+1
InChIKeyBFPZTPQKMKMHKA-UHFFFAOYSA-O
MW310.85 g/mol
LogP3.31
Rot. Bonds7

About (3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl-cyclohexylazanium

(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl-cyclohexylazanium (PubChem CID 2215570) has the molecular formula C17H25ClNO2+ and a molecular weight of 310.85 g/mol. Its IUPAC name is (3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl-cyclohexylazanium.

Molecular Properties

Compound Name(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl-cyclohexylazanium
PubChem CID2215570
Molecular FormulaC17H25ClNO2+
Molecular Weight310.85 g/mol
Exact Mass310.16
IUPAC Name(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl-cyclohexylazanium
SMILESC=CCOc1c(Cl)cc(C[NH2+]C2CCCCC2)cc1OC
InChIInChI=1S/C17H24ClNO2/c1-3-9-21-17-15(18)10-13(11-16(17)20-2)12-19-14-7-5-4-6-8-14/h3,10-11,14,19H,1,4-9,12H2,2H3/p+1
InChIKeyBFPZTPQKMKMHKA-UHFFFAOYSA-O
XLogP3.31
TPSA35.07 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.85
LogP ≤ 53.31
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

[3-chloro-5-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl-cycloheptylazanium
CID 8637930
(3-bromo-4,5-dimethoxyphenyl)methyl-cyclooctylazanium
CID 8620910
N-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl]-1-(oxolan-2-yl)methanamine
CID 4716124
N-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl]-1-(oxolan-2-yl)methanamine;hydrochloride
CID 17290301
N-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl]butan-1-amine
CID 2958646
cyclopentyl-[(3-prop-2-enoxyphenyl)methyl]azanium
CID 7937281
N-[(3-chloro-4,5-dimethoxyphenyl)methyl]cyclohexanamine
CID 834342
5-(bromomethyl)-1-chloro-2-(cyclopentylmethoxy)-3-methoxybenzene
CID 63536015
5-chloro-N-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl]-2-methylaniline
CID 2197765
N-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl]-1-(4-methylphenyl)methanamine;hydrochloride
CID 17332568
N-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl]-3-methoxypropan-1-amine
CID 17209419
N-[(3-chloro-4,5-dimethoxyphenyl)methyl]cyclooctanamine;hydrochloride
CID 6457206

Frequently Asked Questions

What is the IUPAC name of (3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl-cyclohexylazanium?
The IUPAC name of (3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl-cyclohexylazanium (CID 2215570) is (3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl-cyclohexylazanium.
What is the SMILES notation for (3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl-cyclohexylazanium?
The canonical SMILES for (3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl-cyclohexylazanium is C=CCOc1c(Cl)cc(C[NH2+]C2CCCCC2)cc1OC.
What is the InChIKey of (3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl-cyclohexylazanium?
The InChIKey is BFPZTPQKMKMHKA-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H24ClNO2/c1-3-9-21-17-15(18)10-13(11-16(17)20-2)12-19-14-7-5-4-6-8-14/h3,10-11,14,19H,1,4-9,12H2,2H3/p+1.
What are the key properties of (3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl-cyclohexylazanium?
(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl-cyclohexylazanium has a molecular weight of 310.85 g/mol, XLogP of 3.31, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl-cyclohexylazanium is sourced from PubChem (CID 2215570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).