1-[5-(1-isocyanatocyclopentyl)-2-methoxyphenyl]-N,N-dimethylmethanamine

C16H22N2O2 — CID 117438708

IUPAC1-[5-(1-isocyanatocyclopentyl)-2-methoxyphenyl]-N,N-dimethylmethanamine
SMILESCOc1ccc(C2(N=C=O)CCCC2)cc1CN(C)C
InChIInChI=1S/C16H22N2O2/c1-18(2)11-13-10-14(6-7-15(13)20-3)16(17-12-19)8-4-5-9-16/h6-7,10H,4-5,8-9,11H2,1-3H3
InChIKeyMXPYOODMVMIFBW-UHFFFAOYSA-N
MW274.36 g/mol
LogP2.86
Rot. Bonds5

About 1-[5-(1-isocyanatocyclopentyl)-2-methoxyphenyl]-N,N-dimethylmethanamine

1-[5-(1-isocyanatocyclopentyl)-2-methoxyphenyl]-N,N-dimethylmethanamine (PubChem CID 117438708) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is 1-[5-(1-isocyanatocyclopentyl)-2-methoxyphenyl]-N,N-dimethylmethanamine.

Molecular Properties

Compound Name1-[5-(1-isocyanatocyclopentyl)-2-methoxyphenyl]-N,N-dimethylmethanamine
PubChem CID117438708
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Name1-[5-(1-isocyanatocyclopentyl)-2-methoxyphenyl]-N,N-dimethylmethanamine
SMILESCOc1ccc(C2(N=C=O)CCCC2)cc1CN(C)C
InChIInChI=1S/C16H22N2O2/c1-18(2)11-13-10-14(6-7-15(13)20-3)16(17-12-19)8-4-5-9-16/h6-7,10H,4-5,8-9,11H2,1-3H3
InChIKeyMXPYOODMVMIFBW-UHFFFAOYSA-N
XLogP2.86
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

2-ethyl-4-(1-isocyanatocyclopentyl)-1-methoxybenzene
CID 82085813
4-(1-isocyanatocyclohexyl)-1-methoxy-2-methylbenzene
CID 82085805
1-[[5-(1-isocyanatocyclobutyl)-2-methoxyphenyl]methyl]piperidine
CID 117484246
2-cyclobutyloxy-4-(1-isocyanatocyclopentyl)-1-methoxybenzene
CID 117463743
3-[4-(1-isocyanatocyclopentyl)-2-methoxyphenoxy]thietane
CID 117490743
2-cyclopentyloxy-4-(1-isocyanatocyclobutyl)-1-methoxybenzene
CID 117463719
1-cyclopentyloxy-4-(1-isocyanatocyclopropyl)-2-methoxybenzene
CID 117435814
1-[3-[(dimethylamino)methyl]-4-methoxyphenyl]cyclobutane-1-carboxylic acid
CID 117412824
4-(1-isocyanatocyclobutyl)-2-methoxy-1-methylsulfonylbenzene
CID 117451494
4-ethyl-2-(1-isocyanatocyclopentyl)-1-methoxybenzene
CID 82085814
3-[5-(1-isocyanatocyclopropyl)-2-methoxyphenoxy]thietane
CID 117444349
4-(1-isocyanatocyclobutyl)-2,6-dimethoxyaniline
CID 117373591

Frequently Asked Questions

What is the IUPAC name of 1-[5-(1-isocyanatocyclopentyl)-2-methoxyphenyl]-N,N-dimethylmethanamine?
The IUPAC name of 1-[5-(1-isocyanatocyclopentyl)-2-methoxyphenyl]-N,N-dimethylmethanamine (CID 117438708) is 1-[5-(1-isocyanatocyclopentyl)-2-methoxyphenyl]-N,N-dimethylmethanamine.
What is the SMILES notation for 1-[5-(1-isocyanatocyclopentyl)-2-methoxyphenyl]-N,N-dimethylmethanamine?
The canonical SMILES for 1-[5-(1-isocyanatocyclopentyl)-2-methoxyphenyl]-N,N-dimethylmethanamine is COc1ccc(C2(N=C=O)CCCC2)cc1CN(C)C.
What is the InChIKey of 1-[5-(1-isocyanatocyclopentyl)-2-methoxyphenyl]-N,N-dimethylmethanamine?
The InChIKey is MXPYOODMVMIFBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-18(2)11-13-10-14(6-7-15(13)20-3)16(17-12-19)8-4-5-9-16/h6-7,10H,4-5,8-9,11H2,1-3H3.
What are the key properties of 1-[5-(1-isocyanatocyclopentyl)-2-methoxyphenyl]-N,N-dimethylmethanamine?
1-[5-(1-isocyanatocyclopentyl)-2-methoxyphenyl]-N,N-dimethylmethanamine has a molecular weight of 274.36 g/mol, XLogP of 2.86, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(1-isocyanatocyclopentyl)-2-methoxyphenyl]-N,N-dimethylmethanamine is sourced from PubChem (CID 117438708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).