N-[(3-chloro-5-methylphenyl)methyl]-3,4-bis(1-methoxyethenyl)cyclohex-3-en-1-amine

C20H26ClNO2 — CID 177062759

IUPACN-[(3-chloro-5-methylphenyl)methyl]-3,4-bis(1-methoxyethenyl)cyclohex-3-en-1-amine
SMILESC=C(OC)C1=C(C(=C)OC)CC(NCc2cc(C)cc(Cl)c2)CC1
InChIInChI=1S/C20H26ClNO2/c1-13-8-16(10-17(21)9-13)12-22-18-6-7-19(14(2)23-4)20(11-18)15(3)24-5/h8-10,18,22H,2-3,6-7,11-12H2,1,4-5H3
InChIKeyOZOOYAXRHNGLCQ-UHFFFAOYSA-N
MW347.89 g/mol
LogP4.91
Rot. Bonds7

About N-[(3-chloro-5-methylphenyl)methyl]-3,4-bis(1-methoxyethenyl)cyclohex-3-en-1-amine

N-[(3-chloro-5-methylphenyl)methyl]-3,4-bis(1-methoxyethenyl)cyclohex-3-en-1-amine (PubChem CID 177062759) has the molecular formula C20H26ClNO2 and a molecular weight of 347.89 g/mol. Its IUPAC name is N-[(3-chloro-5-methylphenyl)methyl]-3,4-bis(1-methoxyethenyl)cyclohex-3-en-1-amine.

Molecular Properties

Compound NameN-[(3-chloro-5-methylphenyl)methyl]-3,4-bis(1-methoxyethenyl)cyclohex-3-en-1-amine
PubChem CID177062759
Molecular FormulaC20H26ClNO2
Molecular Weight347.89 g/mol
Exact Mass347.17
IUPAC NameN-[(3-chloro-5-methylphenyl)methyl]-3,4-bis(1-methoxyethenyl)cyclohex-3-en-1-amine
SMILESC=C(OC)C1=C(C(=C)OC)CC(NCc2cc(C)cc(Cl)c2)CC1
InChIInChI=1S/C20H26ClNO2/c1-13-8-16(10-17(21)9-13)12-22-18-6-7-19(14(2)23-4)20(11-18)15(3)24-5/h8-10,18,22H,2-3,6-7,11-12H2,1,4-5H3
InChIKeyOZOOYAXRHNGLCQ-UHFFFAOYSA-N
XLogP4.91
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.89
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

N-[(3-chloro-5-methylphenyl)methyl]cyclobutanamine
CID 130727776
N-[(3,5-dichlorophenyl)methyl]-4-methylcyclohexan-1-amine
CID 60790274
N-[(3,5-dimethylphenyl)methyl]cyclobutanamine
CID 62414754
N-[(3,5-dimethylphenyl)methyl]cyclohexanamine
CID 60683536
1-[(3-chloro-5-methylphenyl)methyl]-3-(1-methylpiperidin-4-yl)urea
CID 59684889
N-[(3-chloro-5-fluorophenyl)methyl]-1,2,3,4-tetrahydronaphthalen-2-amine
CID 114452822
N-[[3-chloro-5-(3-methoxyprop-1-enyl)phenyl]methyl]cyclopropanamine
CID 66896178
N-[(3,5-dichlorophenyl)methyl]-4-ethylcyclohexan-1-amine
CID 63456354
3-[[(3-chloro-5-methylphenyl)methylamino]methyl]-N,N-dimethylcyclobutan-1-amine
CID 167793543
tert-butyl N-[2-[(3,5-dichlorophenyl)methylamino]cyclopropyl]carbamate
CID 107238188
(2S)-N-[(3,5-dimethoxyphenyl)methyl]-1,2,3,4-tetrahydronaphthalen-2-amine
CID 30983162
tert-butyl N-[4-[(3-chlorophenyl)methylamino]cyclohexyl]carbamate
CID 86277390

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-5-methylphenyl)methyl]-3,4-bis(1-methoxyethenyl)cyclohex-3-en-1-amine?
The IUPAC name of N-[(3-chloro-5-methylphenyl)methyl]-3,4-bis(1-methoxyethenyl)cyclohex-3-en-1-amine (CID 177062759) is N-[(3-chloro-5-methylphenyl)methyl]-3,4-bis(1-methoxyethenyl)cyclohex-3-en-1-amine.
What is the SMILES notation for N-[(3-chloro-5-methylphenyl)methyl]-3,4-bis(1-methoxyethenyl)cyclohex-3-en-1-amine?
The canonical SMILES for N-[(3-chloro-5-methylphenyl)methyl]-3,4-bis(1-methoxyethenyl)cyclohex-3-en-1-amine is C=C(OC)C1=C(C(=C)OC)CC(NCc2cc(C)cc(Cl)c2)CC1.
What is the InChIKey of N-[(3-chloro-5-methylphenyl)methyl]-3,4-bis(1-methoxyethenyl)cyclohex-3-en-1-amine?
The InChIKey is OZOOYAXRHNGLCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClNO2/c1-13-8-16(10-17(21)9-13)12-22-18-6-7-19(14(2)23-4)20(11-18)15(3)24-5/h8-10,18,22H,2-3,6-7,11-12H2,1,4-5H3.
What are the key properties of N-[(3-chloro-5-methylphenyl)methyl]-3,4-bis(1-methoxyethenyl)cyclohex-3-en-1-amine?
N-[(3-chloro-5-methylphenyl)methyl]-3,4-bis(1-methoxyethenyl)cyclohex-3-en-1-amine has a molecular weight of 347.89 g/mol, XLogP of 4.91, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-5-methylphenyl)methyl]-3,4-bis(1-methoxyethenyl)cyclohex-3-en-1-amine is sourced from PubChem (CID 177062759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).