2-ethyl-4-(3-isocyanatopropyl)-1-methoxybenzene

C13H17NO2 — CID 95442871

IUPAC2-ethyl-4-(3-isocyanatopropyl)-1-methoxybenzene
SMILESCCc1cc(CCCN=C=O)ccc1OC
InChIInChI=1S/C13H17NO2/c1-3-12-9-11(5-4-8-14-10-15)6-7-13(12)16-2/h6-7,9H,3-5,8H2,1-2H3
InChIKeyNRTJXZCPQKKNKN-UHFFFAOYSA-N
MW219.28 g/mol
LogP2.53
Rot. Bonds6

About 2-ethyl-4-(3-isocyanatopropyl)-1-methoxybenzene

2-ethyl-4-(3-isocyanatopropyl)-1-methoxybenzene (PubChem CID 95442871) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is 2-ethyl-4-(3-isocyanatopropyl)-1-methoxybenzene.

Molecular Properties

Compound Name2-ethyl-4-(3-isocyanatopropyl)-1-methoxybenzene
PubChem CID95442871
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name2-ethyl-4-(3-isocyanatopropyl)-1-methoxybenzene
SMILESCCc1cc(CCCN=C=O)ccc1OC
InChIInChI=1S/C13H17NO2/c1-3-12-9-11(5-4-8-14-10-15)6-7-13(12)16-2/h6-7,9H,3-5,8H2,1-2H3
InChIKeyNRTJXZCPQKKNKN-UHFFFAOYSA-N
XLogP2.53
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(3-ethyl-4-methoxyphenyl)butanenitrile
CID 96657172
(3-ethyl-4-methoxyphenyl)methanethiol
CID 82125341
1-ethoxy-2-fluoro-4-(2-isocyanatoethyl)benzene
CID 95440368
3-(4-methoxy-3-propylphenyl)propan-1-amine
CID 123256997
1-isocyanato-4-[4-(4-isocyanato-3-methoxyphenyl)butyl]-2-methoxybenzene
CID 130387877
2-[2-(3-ethyl-4-methoxyphenyl)ethyl-methylamino]acetonitrile
CID 115131363
4-[2-(3-ethyl-4-methoxyphenyl)ethylamino]butan-1-ol
CID 115217777
ethyl 3-(3-ethyl-4-methoxyphenyl)propanoate
CID 58566699
1-[2-(3-ethyl-4-methoxyphenyl)ethyl]pyrrole-2,5-dione
CID 94692340
2-[(3-ethyl-4-methoxyphenyl)methylamino]acetonitrile
CID 115130978
N-[2-(3-ethyl-4-methoxyphenyl)ethyl]propanamide
CID 110788746
N-[2-(3-ethyl-4-methoxyphenyl)ethyl]cyclopropanamine
CID 94682821

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-(3-isocyanatopropyl)-1-methoxybenzene?
The IUPAC name of 2-ethyl-4-(3-isocyanatopropyl)-1-methoxybenzene (CID 95442871) is 2-ethyl-4-(3-isocyanatopropyl)-1-methoxybenzene.
What is the SMILES notation for 2-ethyl-4-(3-isocyanatopropyl)-1-methoxybenzene?
The canonical SMILES for 2-ethyl-4-(3-isocyanatopropyl)-1-methoxybenzene is CCc1cc(CCCN=C=O)ccc1OC.
What is the InChIKey of 2-ethyl-4-(3-isocyanatopropyl)-1-methoxybenzene?
The InChIKey is NRTJXZCPQKKNKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2/c1-3-12-9-11(5-4-8-14-10-15)6-7-13(12)16-2/h6-7,9H,3-5,8H2,1-2H3.
What are the key properties of 2-ethyl-4-(3-isocyanatopropyl)-1-methoxybenzene?
2-ethyl-4-(3-isocyanatopropyl)-1-methoxybenzene has a molecular weight of 219.28 g/mol, XLogP of 2.53, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-(3-isocyanatopropyl)-1-methoxybenzene is sourced from PubChem (CID 95442871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).