1-butoxy-4-(2-isocyanatoethyl)benzene

C13H17NO2 — CID 87185028

IUPAC1-butoxy-4-(2-isocyanatoethyl)benzene
SMILESCCCCOc1ccc(CCN=C=O)cc1
InChIInChI=1S/C13H17NO2/c1-2-3-10-16-13-6-4-12(5-7-13)8-9-14-11-15/h4-7H,2-3,8-10H2,1H3
InChIKeyCEFYJXALNIXUGD-UHFFFAOYSA-N
MW219.28 g/mol
LogP2.74
Rot. Bonds7

About 1-butoxy-4-(2-isocyanatoethyl)benzene

1-butoxy-4-(2-isocyanatoethyl)benzene (PubChem CID 87185028) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is 1-butoxy-4-(2-isocyanatoethyl)benzene.

Molecular Properties

Compound Name1-butoxy-4-(2-isocyanatoethyl)benzene
PubChem CID87185028
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name1-butoxy-4-(2-isocyanatoethyl)benzene
SMILESCCCCOc1ccc(CCN=C=O)cc1
InChIInChI=1S/C13H17NO2/c1-2-3-10-16-13-6-4-12(5-7-13)8-9-14-11-15/h4-7H,2-3,8-10H2,1H3
InChIKeyCEFYJXALNIXUGD-UHFFFAOYSA-N
XLogP2.74
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 52.74
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

2-(4-butoxyphenyl)ethyl 6-isocyanatohexanoate
CID 89019447
2-[2-(4-pentoxyphenyl)ethyl]guanidine
CID 161155288
1-hexoxy-4-pentylbenzene
CID 54277450
1-nonoxy-4-propylbenzene
CID 118632119
(2R)-4-(4-butoxyphenyl)butan-2-ol
CID 93086996
1-butoxy-4-(3,3-dimethylbutyl)benzene
CID 167030877
1-butyl-4-(4-chlorobutoxy)benzene
CID 115492522
4-[3-(4-propylphenoxy)propoxy]aniline
CID 62548380
(4-butylphenyl)-[4-[6-[4-[(4-butylphenyl)diazenyl]phenoxy]hexoxy]phenyl]diazene
CID 101048958
2-[4-[2-(4-butoxyphenyl)ethyl]phenyl]-5-heptylpyridine
CID 19842054
6-[4-[2-(4-pentoxyphenyl)ethyl]phenyl]pyridine-3-carbonitrile
CID 19841809
2-[4-[2-(4-octoxyphenyl)ethyl]phenyl]-5-octylpyridine
CID 19841838

Frequently Asked Questions

What is the IUPAC name of 1-butoxy-4-(2-isocyanatoethyl)benzene?
The IUPAC name of 1-butoxy-4-(2-isocyanatoethyl)benzene (CID 87185028) is 1-butoxy-4-(2-isocyanatoethyl)benzene.
What is the SMILES notation for 1-butoxy-4-(2-isocyanatoethyl)benzene?
The canonical SMILES for 1-butoxy-4-(2-isocyanatoethyl)benzene is CCCCOc1ccc(CCN=C=O)cc1.
What is the InChIKey of 1-butoxy-4-(2-isocyanatoethyl)benzene?
The InChIKey is CEFYJXALNIXUGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2/c1-2-3-10-16-13-6-4-12(5-7-13)8-9-14-11-15/h4-7H,2-3,8-10H2,1H3.
What are the key properties of 1-butoxy-4-(2-isocyanatoethyl)benzene?
1-butoxy-4-(2-isocyanatoethyl)benzene has a molecular weight of 219.28 g/mol, XLogP of 2.74, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxy-4-(2-isocyanatoethyl)benzene is sourced from PubChem (CID 87185028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).