N-[(E)-2-(3-methoxyphenyl)ethylideneamino]hexa-2,5-diyn-1-amine

C15H16N2O — CID 44561603

IUPACN-[(E)-2-(3-methoxyphenyl)ethylideneamino]hexa-2,5-diyn-1-amine
SMILESC#CCC#CCN/N=C/Cc1cccc(OC)c1
InChIInChI=1S/C15H16N2O/c1-3-4-5-6-11-16-17-12-10-14-8-7-9-15(13-14)18-2/h1,7-9,12-13,16H,4,10-11H2,2H3/b17-12+
InChIKeyBMBCXWBIOXRPIV-SFQUDFHCSA-N
MW240.31 g/mol
LogP1.84
Rot. Bonds5

About N-[(E)-2-(3-methoxyphenyl)ethylideneamino]hexa-2,5-diyn-1-amine

N-[(E)-2-(3-methoxyphenyl)ethylideneamino]hexa-2,5-diyn-1-amine (PubChem CID 44561603) has the molecular formula C15H16N2O and a molecular weight of 240.31 g/mol. Its IUPAC name is N-[(E)-2-(3-methoxyphenyl)ethylideneamino]hexa-2,5-diyn-1-amine.

Molecular Properties

Compound NameN-[(E)-2-(3-methoxyphenyl)ethylideneamino]hexa-2,5-diyn-1-amine
PubChem CID44561603
Molecular FormulaC15H16N2O
Molecular Weight240.31 g/mol
Exact Mass240.13
IUPAC NameN-[(E)-2-(3-methoxyphenyl)ethylideneamino]hexa-2,5-diyn-1-amine
SMILESC#CCC#CCN/N=C/Cc1cccc(OC)c1
InChIInChI=1S/C15H16N2O/c1-3-4-5-6-11-16-17-12-10-14-8-7-9-15(13-14)18-2/h1,7-9,12-13,16H,4,10-11H2,2H3/b17-12+
InChIKeyBMBCXWBIOXRPIV-SFQUDFHCSA-N
XLogP1.84
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.31
LogP ≤ 51.84
H-Bond Donors ≤ 51
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

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CID 23345218
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1-(3-methoxyphenyl)-2-methylpent-4-yn-2-ol
CID 139767341
N-[(3-methoxyphenyl)methyl]-4-methylaniline
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1-methoxy-3-(3-phosphorosoprop-2-enyl)benzene
CID 139647655
(3-methoxyphenyl)methanethiol
CID 10749403
(3-methoxyphenyl)(113C)methanol
CID 11593446
1-ethyl-3-methoxybenzene;hydrofluoride
CID 174493623
ethane;1-(3-methoxyphenyl)-N-methylmethanamine
CID 142908093
4-chloro-N-[(3-methoxyphenyl)methyl]aniline
CID 4681221

Frequently Asked Questions

What is the IUPAC name of N-[(E)-2-(3-methoxyphenyl)ethylideneamino]hexa-2,5-diyn-1-amine?
The IUPAC name of N-[(E)-2-(3-methoxyphenyl)ethylideneamino]hexa-2,5-diyn-1-amine (CID 44561603) is N-[(E)-2-(3-methoxyphenyl)ethylideneamino]hexa-2,5-diyn-1-amine.
What is the SMILES notation for N-[(E)-2-(3-methoxyphenyl)ethylideneamino]hexa-2,5-diyn-1-amine?
The canonical SMILES for N-[(E)-2-(3-methoxyphenyl)ethylideneamino]hexa-2,5-diyn-1-amine is C#CCC#CCN/N=C/Cc1cccc(OC)c1.
What is the InChIKey of N-[(E)-2-(3-methoxyphenyl)ethylideneamino]hexa-2,5-diyn-1-amine?
The InChIKey is BMBCXWBIOXRPIV-SFQUDFHCSA-N. The full InChI is InChI=1S/C15H16N2O/c1-3-4-5-6-11-16-17-12-10-14-8-7-9-15(13-14)18-2/h1,7-9,12-13,16H,4,10-11H2,2H3/b17-12+.
What are the key properties of N-[(E)-2-(3-methoxyphenyl)ethylideneamino]hexa-2,5-diyn-1-amine?
N-[(E)-2-(3-methoxyphenyl)ethylideneamino]hexa-2,5-diyn-1-amine has a molecular weight of 240.31 g/mol, XLogP of 1.84, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-2-(3-methoxyphenyl)ethylideneamino]hexa-2,5-diyn-1-amine is sourced from PubChem (CID 44561603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).