(4-isocyanato-1-phenylbutyl)benzene

C17H17NO — CID 174773142

IUPAC(4-isocyanato-1-phenylbutyl)benzene
SMILESO=C=NCCCC(c1ccccc1)c1ccccc1
InChIInChI=1S/C17H17NO/c19-14-18-13-7-12-17(15-8-3-1-4-9-15)16-10-5-2-6-11-16/h1-6,8-11,17H,7,12-13H2
InChIKeyXHUIEOVLLAIOMT-UHFFFAOYSA-N
MW251.33 g/mol
LogP3.93
Rot. Bonds6

About (4-isocyanato-1-phenylbutyl)benzene

(4-isocyanato-1-phenylbutyl)benzene (PubChem CID 174773142) has the molecular formula C17H17NO and a molecular weight of 251.33 g/mol. Its IUPAC name is (4-isocyanato-1-phenylbutyl)benzene.

Molecular Properties

Compound Name(4-isocyanato-1-phenylbutyl)benzene
PubChem CID174773142
Molecular FormulaC17H17NO
Molecular Weight251.33 g/mol
Exact Mass251.13
IUPAC Name(4-isocyanato-1-phenylbutyl)benzene
SMILESO=C=NCCCC(c1ccccc1)c1ccccc1
InChIInChI=1S/C17H17NO/c19-14-18-13-7-12-17(15-8-3-1-4-9-15)16-10-5-2-6-11-16/h1-6,8-11,17H,7,12-13H2
InChIKeyXHUIEOVLLAIOMT-UHFFFAOYSA-N
XLogP3.93
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

10-isocyanato-1-phenyldecan-1-ol
CID 155127886
CID 164523807
CID 164523807
1,2-bis(4-isocyanatobutyl)benzene
CID 22719328
1-isocyanato-4-methylpentane
CID 12705326
1,1-difluoro-4-isocyanatobutane
CID 84762409
1,2-diisocyanatoethylbenzene;hydron
CID 174912050
1,10-diisocyanatodecane;1,12-diisocyanatododecane
CID 126503786
1,15-diisocyanatopentadecane
CID 14454785
8,8-diphenyloctyl(oxo)phosphanium
CID 173421020
4,4-diphenylbutane-1-sulfinate
CID 67315060
12,12-diphenyldodecyl(trihydroxy)phosphanium
CID 66694525
1-isocyanatooctadecane;phenylmethanol
CID 88770612

Frequently Asked Questions

What is the IUPAC name of (4-isocyanato-1-phenylbutyl)benzene?
The IUPAC name of (4-isocyanato-1-phenylbutyl)benzene (CID 174773142) is (4-isocyanato-1-phenylbutyl)benzene.
What is the SMILES notation for (4-isocyanato-1-phenylbutyl)benzene?
The canonical SMILES for (4-isocyanato-1-phenylbutyl)benzene is O=C=NCCCC(c1ccccc1)c1ccccc1.
What is the InChIKey of (4-isocyanato-1-phenylbutyl)benzene?
The InChIKey is XHUIEOVLLAIOMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO/c19-14-18-13-7-12-17(15-8-3-1-4-9-15)16-10-5-2-6-11-16/h1-6,8-11,17H,7,12-13H2.
What are the key properties of (4-isocyanato-1-phenylbutyl)benzene?
(4-isocyanato-1-phenylbutyl)benzene has a molecular weight of 251.33 g/mol, XLogP of 3.93, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-isocyanato-1-phenylbutyl)benzene is sourced from PubChem (CID 174773142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).