2-(1-isocyanoethyl)-1-methoxy-4-propylbenzene

C13H17NO — CID 4269004

IUPAC2-(1-isocyanoethyl)-1-methoxy-4-propylbenzene
SMILES[C-]#[N+]C(C)c1cc(CCC)ccc1OC
InChIInChI=1S/C13H17NO/c1-5-6-11-7-8-13(15-4)12(9-11)10(2)14-3/h7-10H,5-6H2,1-2,4H3
InChIKeyMMZWCLFMASZKEP-UHFFFAOYSA-N
MW203.28 g/mol
LogP3.63
Rot. Bonds4

About 2-(1-isocyanoethyl)-1-methoxy-4-propylbenzene

2-(1-isocyanoethyl)-1-methoxy-4-propylbenzene (PubChem CID 4269004) has the molecular formula C13H17NO and a molecular weight of 203.28 g/mol. Its IUPAC name is 2-(1-isocyanoethyl)-1-methoxy-4-propylbenzene.

Molecular Properties

Compound Name2-(1-isocyanoethyl)-1-methoxy-4-propylbenzene
PubChem CID4269004
Molecular FormulaC13H17NO
Molecular Weight203.28 g/mol
Exact Mass203.13
IUPAC Name2-(1-isocyanoethyl)-1-methoxy-4-propylbenzene
SMILES[C-]#[N+]C(C)c1cc(CCC)ccc1OC
InChIInChI=1S/C13H17NO/c1-5-6-11-7-8-13(15-4)12(9-11)10(2)14-3/h7-10H,5-6H2,1-2,4H3
InChIKeyMMZWCLFMASZKEP-UHFFFAOYSA-N
XLogP3.63
TPSA13.59 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.28
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1,2-dimethoxy-4-propylbenzene;methane
CID 159623020
2-(1-isocyanoethyl)-1,4-dimethoxybenzene
CID 4538904
methyl 2-(2-methoxy-5-propylphenyl)propanoate
CID 105497841
2-methoxy-1-methylsulfanyl-4-propylbenzene
CID 91881478
1-iodo-2-methoxy-4-propylbenzene
CID 118402577
1,2-diethoxy-4-propylbenzene
CID 3995471
ethane;2-methoxy-4-propylphenol
CID 144852330
2-(4-methoxy-3-propan-2-ylphenyl)ethanethiol
CID 82126770
4-(3-chlorohexyl)-1,2-dimethoxybenzene
CID 64513550
ethane;4-ethyl-1-methoxy-2-propan-2-ylbenzene
CID 142904344
ethane;2-methoxy-N-methyl-4-propylaniline
CID 156712909
4-(2-chloroethyl)-2-ethoxy-1-methoxybenzene
CID 68520783

Frequently Asked Questions

What is the IUPAC name of 2-(1-isocyanoethyl)-1-methoxy-4-propylbenzene?
The IUPAC name of 2-(1-isocyanoethyl)-1-methoxy-4-propylbenzene (CID 4269004) is 2-(1-isocyanoethyl)-1-methoxy-4-propylbenzene.
What is the SMILES notation for 2-(1-isocyanoethyl)-1-methoxy-4-propylbenzene?
The canonical SMILES for 2-(1-isocyanoethyl)-1-methoxy-4-propylbenzene is [C-]#[N+]C(C)c1cc(CCC)ccc1OC.
What is the InChIKey of 2-(1-isocyanoethyl)-1-methoxy-4-propylbenzene?
The InChIKey is MMZWCLFMASZKEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO/c1-5-6-11-7-8-13(15-4)12(9-11)10(2)14-3/h7-10H,5-6H2,1-2,4H3.
What are the key properties of 2-(1-isocyanoethyl)-1-methoxy-4-propylbenzene?
2-(1-isocyanoethyl)-1-methoxy-4-propylbenzene has a molecular weight of 203.28 g/mol, XLogP of 3.63, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-isocyanoethyl)-1-methoxy-4-propylbenzene is sourced from PubChem (CID 4269004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).