N-[(E)-(3-bromo-4-nonoxyphenyl)methylideneamino]-4-methylaniline

C23H31BrN2O — CID 110505455

IUPACN-[(E)-(3-bromo-4-nonoxyphenyl)methylideneamino]-4-methylaniline
SMILESCCCCCCCCCOc1ccc(/C=N/Nc2ccc(C)cc2)cc1Br
InChIInChI=1S/C23H31BrN2O/c1-3-4-5-6-7-8-9-16-27-23-15-12-20(17-22(23)24)18-25-26-21-13-10-19(2)11-14-21/h10-15,17-18,26H,3-9,16H2,1-2H3/b25-18+
InChIKeyLLSMQDVOCAWBFA-XIEYBQDHSA-N
MW431.42 g/mol
LogP7.33
Rot. Bonds12

About N-[(E)-(3-bromo-4-nonoxyphenyl)methylideneamino]-4-methylaniline

N-[(E)-(3-bromo-4-nonoxyphenyl)methylideneamino]-4-methylaniline (PubChem CID 110505455) has the molecular formula C23H31BrN2O and a molecular weight of 431.42 g/mol. Its IUPAC name is N-[(E)-(3-bromo-4-nonoxyphenyl)methylideneamino]-4-methylaniline.

Molecular Properties

Compound NameN-[(E)-(3-bromo-4-nonoxyphenyl)methylideneamino]-4-methylaniline
PubChem CID110505455
Molecular FormulaC23H31BrN2O
Molecular Weight431.42 g/mol
Exact Mass430.16
IUPAC NameN-[(E)-(3-bromo-4-nonoxyphenyl)methylideneamino]-4-methylaniline
SMILESCCCCCCCCCOc1ccc(/C=N/Nc2ccc(C)cc2)cc1Br
InChIInChI=1S/C23H31BrN2O/c1-3-4-5-6-7-8-9-16-27-23-15-12-20(17-22(23)24)18-25-26-21-13-10-19(2)11-14-21/h10-15,17-18,26H,3-9,16H2,1-2H3/b25-18+
InChIKeyLLSMQDVOCAWBFA-XIEYBQDHSA-N
XLogP7.33
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.42
LogP ≤ 57.33
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'}

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Related Compounds

3-[2-[(3-bromo-4-nonoxyphenyl)methylidene]hydrazinyl]benzoic acid
CID 110841392
N-[(E)-(3-chloro-4-propoxyphenyl)methylideneamino]-4-methylaniline
CID 110505514
3-chloro-N-[(E)-(3-chloro-4-nonoxyphenyl)methylideneamino]-4-methoxyaniline
CID 110505261
2-[(Z)-(3-bromo-4-nonoxyphenyl)methylideneamino]guanidine
CID 110533498
2-[(2Z)-2-[(3-bromo-4-propoxyphenyl)methylidene]hydrazinyl]-4,5-dimethyl-1H-pyrimidin-6-one
CID 136787860
4-methyl-N-[(E)-(4-propoxyphenyl)methylideneamino]aniline
CID 110505467
1-[(E)-(3-chloro-4-nonoxyphenyl)methylideneamino]-3-ethylthiourea
CID 110508681
N-[(E)-(4-butoxy-3-ethoxyphenyl)methylideneamino]-3-chloro-4-methylaniline
CID 110506495
N-[(Z)-(3-bromo-4-methoxyphenyl)methylideneamino]aniline
CID 6073337
2,4-dibromo-1-heptoxybenzene
CID 101293515
2,4-dibromo-1-octoxybenzene
CID 101293529
N-[(Z)-(3-bromo-4-ethoxyphenyl)methylideneamino]-4-(4-methylphenyl)-1,3-thiazol-2-amine
CID 110531470

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3-bromo-4-nonoxyphenyl)methylideneamino]-4-methylaniline?
The IUPAC name of N-[(E)-(3-bromo-4-nonoxyphenyl)methylideneamino]-4-methylaniline (CID 110505455) is N-[(E)-(3-bromo-4-nonoxyphenyl)methylideneamino]-4-methylaniline.
What is the SMILES notation for N-[(E)-(3-bromo-4-nonoxyphenyl)methylideneamino]-4-methylaniline?
The canonical SMILES for N-[(E)-(3-bromo-4-nonoxyphenyl)methylideneamino]-4-methylaniline is CCCCCCCCCOc1ccc(/C=N/Nc2ccc(C)cc2)cc1Br.
What is the InChIKey of N-[(E)-(3-bromo-4-nonoxyphenyl)methylideneamino]-4-methylaniline?
The InChIKey is LLSMQDVOCAWBFA-XIEYBQDHSA-N. The full InChI is InChI=1S/C23H31BrN2O/c1-3-4-5-6-7-8-9-16-27-23-15-12-20(17-22(23)24)18-25-26-21-13-10-19(2)11-14-21/h10-15,17-18,26H,3-9,16H2,1-2H3/b25-18+.
What are the key properties of N-[(E)-(3-bromo-4-nonoxyphenyl)methylideneamino]-4-methylaniline?
N-[(E)-(3-bromo-4-nonoxyphenyl)methylideneamino]-4-methylaniline has a molecular weight of 431.42 g/mol, XLogP of 7.33, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3-bromo-4-nonoxyphenyl)methylideneamino]-4-methylaniline is sourced from PubChem (CID 110505455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).