N-[[1-(3,4-dimethoxyphenyl)cyclopent-3-en-1-yl]methyl]-2-methylpropan-2-amine

C18H27NO2 — CID 65353147

IUPACN-[[1-(3,4-dimethoxyphenyl)cyclopent-3-en-1-yl]methyl]-2-methylpropan-2-amine
SMILESCOc1ccc(C2(CNC(C)(C)C)CC=CC2)cc1OC
InChIInChI=1S/C18H27NO2/c1-17(2,3)19-13-18(10-6-7-11-18)14-8-9-15(20-4)16(12-14)21-5/h6-9,12,19H,10-11,13H2,1-5H3
InChIKeyNYXNHTXDECTFHI-UHFFFAOYSA-N
MW289.42 g/mol
LogP3.68
Rot. Bonds5

About N-[[1-(3,4-dimethoxyphenyl)cyclopent-3-en-1-yl]methyl]-2-methylpropan-2-amine

N-[[1-(3,4-dimethoxyphenyl)cyclopent-3-en-1-yl]methyl]-2-methylpropan-2-amine (PubChem CID 65353147) has the molecular formula C18H27NO2 and a molecular weight of 289.42 g/mol. Its IUPAC name is N-[[1-(3,4-dimethoxyphenyl)cyclopent-3-en-1-yl]methyl]-2-methylpropan-2-amine.

Molecular Properties

Compound NameN-[[1-(3,4-dimethoxyphenyl)cyclopent-3-en-1-yl]methyl]-2-methylpropan-2-amine
PubChem CID65353147
Molecular FormulaC18H27NO2
Molecular Weight289.42 g/mol
Exact Mass289.20
IUPAC NameN-[[1-(3,4-dimethoxyphenyl)cyclopent-3-en-1-yl]methyl]-2-methylpropan-2-amine
SMILESCOc1ccc(C2(CNC(C)(C)C)CC=CC2)cc1OC
InChIInChI=1S/C18H27NO2/c1-17(2,3)19-13-18(10-6-7-11-18)14-8-9-15(20-4)16(12-14)21-5/h6-9,12,19H,10-11,13H2,1-5H3
InChIKeyNYXNHTXDECTFHI-UHFFFAOYSA-N
XLogP3.68
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 53.68
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

N-[[5-(3-methoxy-4-methylphenyl)spiro[2.3]hexan-5-yl]methyl]-2-methylpropan-2-amine
CID 65008450
N-[[1-(3,4-dimethylphenyl)cyclopropyl]methyl]-2-methylpropan-2-amine
CID 62903683
N-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]propan-2-amine
CID 62594582
4-(1-tert-butylcyclopropyl)-1,2-dimethoxybenzene
CID 58988277
2-[1-(3,4-dimethoxyphenyl)cyclopropyl]propan-2-amine
CID 83673806
N-[[1-(5-chloro-2-methoxyphenyl)cyclohexyl]methyl]-2-methylpropan-2-amine
CID 63512396
N'-[[1-(3,4-dimethoxyphenyl)cyclopentyl]methyl]oxamide
CID 27262045
[1-(3,4-dimethoxyphenyl)cyclopentyl]methanol
CID 13128207
N-[[1-(3-methoxyphenyl)cycloheptyl]methyl]-2-methylpropan-2-amine
CID 63511751
N-[[1-(3,4-dimethoxyphenyl)-3,3-dimethylcyclobutyl]methyl]propan-1-amine
CID 64998019
N-[[1-(2-methoxyphenyl)cyclobutyl]methyl]-2-methylpropan-2-amine
CID 55091858
2-chloro-N-[[1-(3,4-dimethoxyphenyl)cyclopropyl]methyl]benzenesulfonamide
CID 113090921

Frequently Asked Questions

What is the IUPAC name of N-[[1-(3,4-dimethoxyphenyl)cyclopent-3-en-1-yl]methyl]-2-methylpropan-2-amine?
The IUPAC name of N-[[1-(3,4-dimethoxyphenyl)cyclopent-3-en-1-yl]methyl]-2-methylpropan-2-amine (CID 65353147) is N-[[1-(3,4-dimethoxyphenyl)cyclopent-3-en-1-yl]methyl]-2-methylpropan-2-amine.
What is the SMILES notation for N-[[1-(3,4-dimethoxyphenyl)cyclopent-3-en-1-yl]methyl]-2-methylpropan-2-amine?
The canonical SMILES for N-[[1-(3,4-dimethoxyphenyl)cyclopent-3-en-1-yl]methyl]-2-methylpropan-2-amine is COc1ccc(C2(CNC(C)(C)C)CC=CC2)cc1OC.
What is the InChIKey of N-[[1-(3,4-dimethoxyphenyl)cyclopent-3-en-1-yl]methyl]-2-methylpropan-2-amine?
The InChIKey is NYXNHTXDECTFHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO2/c1-17(2,3)19-13-18(10-6-7-11-18)14-8-9-15(20-4)16(12-14)21-5/h6-9,12,19H,10-11,13H2,1-5H3.
What are the key properties of N-[[1-(3,4-dimethoxyphenyl)cyclopent-3-en-1-yl]methyl]-2-methylpropan-2-amine?
N-[[1-(3,4-dimethoxyphenyl)cyclopent-3-en-1-yl]methyl]-2-methylpropan-2-amine has a molecular weight of 289.42 g/mol, XLogP of 3.68, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(3,4-dimethoxyphenyl)cyclopent-3-en-1-yl]methyl]-2-methylpropan-2-amine is sourced from PubChem (CID 65353147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).