2-benzylaniline;1-(2-benzylphenyl)heptadecan-2-one;1-isocyanatotetradecane

C58H86N2O2 — CID 158112009

IUPAC2-benzylaniline;1-(2-benzylphenyl)heptadecan-2-one;1-isocyanatotetradecane
SMILESCCCCCCCCCCCCCCCC(=O)Cc1ccccc1Cc1ccccc1.CCCCCCCCCCCCCCN=C=O.Nc1ccccc1Cc1ccccc1
InChIInChI=1S/C30H44O.C15H29NO.C13H13N/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-24-30(31)26-29-23-19-18-22-28(29)25-27-20-15-14-16-21-27;1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-15-17;14-13-9-5-4-8-12(13)10-11-6-2-1-3-7-11/h14-16,18-23H,2-13,17,24-26H2,1H3;2-14H2,1H3;1-9H,10,14H2
InChIKeyFQNXMYPYQJYYSM-UHFFFAOYSA-N
MW843.34 g/mol
LogP16.75
Rot. Bonds33

About 2-benzylaniline;1-(2-benzylphenyl)heptadecan-2-one;1-isocyanatotetradecane

2-benzylaniline;1-(2-benzylphenyl)heptadecan-2-one;1-isocyanatotetradecane (PubChem CID 158112009) has the molecular formula C58H86N2O2 and a molecular weight of 843.34 g/mol. Its IUPAC name is 2-benzylaniline;1-(2-benzylphenyl)heptadecan-2-one;1-isocyanatotetradecane.

Molecular Properties

Compound Name2-benzylaniline;1-(2-benzylphenyl)heptadecan-2-one;1-isocyanatotetradecane
PubChem CID158112009
Molecular FormulaC58H86N2O2
Molecular Weight843.34 g/mol
Exact Mass842.67
IUPAC Name2-benzylaniline;1-(2-benzylphenyl)heptadecan-2-one;1-isocyanatotetradecane
SMILESCCCCCCCCCCCCCCCC(=O)Cc1ccccc1Cc1ccccc1.CCCCCCCCCCCCCCN=C=O.Nc1ccccc1Cc1ccccc1
InChIInChI=1S/C30H44O.C15H29NO.C13H13N/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-24-30(31)26-29-23-19-18-22-28(29)25-27-20-15-14-16-21-27;1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-15-17;14-13-9-5-4-8-12(13)10-11-6-2-1-3-7-11/h14-16,18-23H,2-13,17,24-26H2,1H3;2-14H2,1H3;1-9H,10,14H2
InChIKeyFQNXMYPYQJYYSM-UHFFFAOYSA-N
XLogP16.75
TPSA72.52 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds33
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500843.34
LogP ≤ 516.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

aniline;1-isocyanatooctadecane;1-phenylhenicosan-2-one
CID 161340665
3-chloroaniline;1-(3-chlorophenyl)henicosan-2-one;1-isocyanatooctadecane
CID 157446505
1-isocyanatooctadecane;phenylmethanol
CID 88770612
2-isocyanatoethylbenzene;1-isocyanatooctadecane
CID 157275379
1-phenylheptadecan-2-one
CID 12920609
acetic acid;2-benzylaniline
CID 174872932
1-(2-methylphenyl)heptan-2-one
CID 61055450
1-(2-fluorophenyl)octan-2-one
CID 62620630
1-(2-chlorophenyl)decan-2-one
CID 63409482
1,11-diisocyanatoundecan-6-one
CID 102249714
2-[4-(2-oxoundecyl)phenyl]acetic acid
CID 157258088
N-[(2-aminophenyl)methyl]-N-ethylheptanamide
CID 114751955

Frequently Asked Questions

What is the IUPAC name of 2-benzylaniline;1-(2-benzylphenyl)heptadecan-2-one;1-isocyanatotetradecane?
The IUPAC name of 2-benzylaniline;1-(2-benzylphenyl)heptadecan-2-one;1-isocyanatotetradecane (CID 158112009) is 2-benzylaniline;1-(2-benzylphenyl)heptadecan-2-one;1-isocyanatotetradecane.
What is the SMILES notation for 2-benzylaniline;1-(2-benzylphenyl)heptadecan-2-one;1-isocyanatotetradecane?
The canonical SMILES for 2-benzylaniline;1-(2-benzylphenyl)heptadecan-2-one;1-isocyanatotetradecane is CCCCCCCCCCCCCCCC(=O)Cc1ccccc1Cc1ccccc1.CCCCCCCCCCCCCCN=C=O.Nc1ccccc1Cc1ccccc1.
What is the InChIKey of 2-benzylaniline;1-(2-benzylphenyl)heptadecan-2-one;1-isocyanatotetradecane?
The InChIKey is FQNXMYPYQJYYSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44O.C15H29NO.C13H13N/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-24-30(31)26-29-23-19-18-22-28(29)25-27-20-15-14-16-21-27;1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-15-17;14-13-9-5-4-8-12(13)10-11-6-2-1-3-7-11/h14-16,18-23H,2-13,17,24-26H2,1H3;2-14H2,1H3;1-9H,10,14H2.
What are the key properties of 2-benzylaniline;1-(2-benzylphenyl)heptadecan-2-one;1-isocyanatotetradecane?
2-benzylaniline;1-(2-benzylphenyl)heptadecan-2-one;1-isocyanatotetradecane has a molecular weight of 843.34 g/mol, XLogP of 16.75, 33 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylaniline;1-(2-benzylphenyl)heptadecan-2-one;1-isocyanatotetradecane is sourced from PubChem (CID 158112009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).