N-[(3-chloro-4-cyclohex-2-en-1-yloxy-5-methoxyphenyl)methyl]ethanamine

C16H22ClNO2 — CID 114619629

IUPACN-[(3-chloro-4-cyclohex-2-en-1-yloxy-5-methoxyphenyl)methyl]ethanamine
SMILESCCNCc1cc(Cl)c(OC2C=CCCC2)c(OC)c1
InChIInChI=1S/C16H22ClNO2/c1-3-18-11-12-9-14(17)16(15(10-12)19-2)20-13-7-5-4-6-8-13/h5,7,9-10,13,18H,3-4,6,8,11H2,1-2H3
InChIKeyLCXGRZBCLHODEE-UHFFFAOYSA-N
MW295.81 g/mol
LogP3.95
Rot. Bonds6

About N-[(3-chloro-4-cyclohex-2-en-1-yloxy-5-methoxyphenyl)methyl]ethanamine

N-[(3-chloro-4-cyclohex-2-en-1-yloxy-5-methoxyphenyl)methyl]ethanamine (PubChem CID 114619629) has the molecular formula C16H22ClNO2 and a molecular weight of 295.81 g/mol. Its IUPAC name is N-[(3-chloro-4-cyclohex-2-en-1-yloxy-5-methoxyphenyl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(3-chloro-4-cyclohex-2-en-1-yloxy-5-methoxyphenyl)methyl]ethanamine
PubChem CID114619629
Molecular FormulaC16H22ClNO2
Molecular Weight295.81 g/mol
Exact Mass295.13
IUPAC NameN-[(3-chloro-4-cyclohex-2-en-1-yloxy-5-methoxyphenyl)methyl]ethanamine
SMILESCCNCc1cc(Cl)c(OC2C=CCCC2)c(OC)c1
InChIInChI=1S/C16H22ClNO2/c1-3-18-11-12-9-14(17)16(15(10-12)19-2)20-13-7-5-4-6-8-13/h5,7,9-10,13,18H,3-4,6,8,11H2,1-2H3
InChIKeyLCXGRZBCLHODEE-UHFFFAOYSA-N
XLogP3.95
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.81
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3-bromo-4-cyclohex-2-en-1-yloxy-5-methoxyphenyl)methanol
CID 114620145
N-[(3-chloro-4-cyclohex-2-en-1-yloxyphenyl)methyl]propan-1-amine
CID 114619759
N-[(4-cyclohex-2-en-1-yloxy-3,5-difluorophenyl)methyl]propan-1-amine
CID 114619872
N-[(3,5-dibromo-4-cyclohex-2-en-1-yloxyphenyl)methyl]propan-1-amine
CID 107742500
2-[1-[[(3-chloro-4,5-dimethoxyphenyl)methylamino]methyl]cyclopropyl]ethanol
CID 114750331
N-[(3-chloro-4,5-dimethoxyphenyl)methyl]cyclohexanamine
CID 834342
[1-[[(3-chloro-4,5-dimethoxyphenyl)methylamino]methyl]cyclopropyl]methanol
CID 79478438
2-[2-chloro-4-[(cyclobutylmethylamino)methyl]-6-methoxyphenoxy]acetamide
CID 43298481
O-[(3-chloro-4-cyclopentyloxy-5-methoxyphenyl)methyl]hydroxylamine
CID 117432318
N-[(3-chloro-4,5-dimethoxyphenyl)methyl]cyclooctanamine;hydrochloride
CID 6457206
N-[(4-but-3-ynoxy-3-chloro-5-methoxyphenyl)methyl]ethanamine
CID 60878171
N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-1-[(2R)-oxolan-2-yl]methanamine
CID 7458136

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-cyclohex-2-en-1-yloxy-5-methoxyphenyl)methyl]ethanamine?
The IUPAC name of N-[(3-chloro-4-cyclohex-2-en-1-yloxy-5-methoxyphenyl)methyl]ethanamine (CID 114619629) is N-[(3-chloro-4-cyclohex-2-en-1-yloxy-5-methoxyphenyl)methyl]ethanamine.
What is the SMILES notation for N-[(3-chloro-4-cyclohex-2-en-1-yloxy-5-methoxyphenyl)methyl]ethanamine?
The canonical SMILES for N-[(3-chloro-4-cyclohex-2-en-1-yloxy-5-methoxyphenyl)methyl]ethanamine is CCNCc1cc(Cl)c(OC2C=CCCC2)c(OC)c1.
What is the InChIKey of N-[(3-chloro-4-cyclohex-2-en-1-yloxy-5-methoxyphenyl)methyl]ethanamine?
The InChIKey is LCXGRZBCLHODEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO2/c1-3-18-11-12-9-14(17)16(15(10-12)19-2)20-13-7-5-4-6-8-13/h5,7,9-10,13,18H,3-4,6,8,11H2,1-2H3.
What are the key properties of N-[(3-chloro-4-cyclohex-2-en-1-yloxy-5-methoxyphenyl)methyl]ethanamine?
N-[(3-chloro-4-cyclohex-2-en-1-yloxy-5-methoxyphenyl)methyl]ethanamine has a molecular weight of 295.81 g/mol, XLogP of 3.95, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-cyclohex-2-en-1-yloxy-5-methoxyphenyl)methyl]ethanamine is sourced from PubChem (CID 114619629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).