N-[(E)-(3-bromo-4-propoxyphenyl)methylideneamino]-N-methylmethanamine

C12H17BrN2O — CID 110507419

IUPACN-[(E)-(3-bromo-4-propoxyphenyl)methylideneamino]-N-methylmethanamine
SMILESCCCOc1ccc(/C=N/N(C)C)cc1Br
InChIInChI=1S/C12H17BrN2O/c1-4-7-16-12-6-5-10(8-11(12)13)9-14-15(2)3/h5-6,8-9H,4,7H2,1-3H3/b14-9+
InChIKeyZLFVZGYSKNKPCM-NTEUORMPSA-N
MW285.19 g/mol
LogP3.13
Rot. Bonds5

About N-[(E)-(3-bromo-4-propoxyphenyl)methylideneamino]-N-methylmethanamine

N-[(E)-(3-bromo-4-propoxyphenyl)methylideneamino]-N-methylmethanamine (PubChem CID 110507419) has the molecular formula C12H17BrN2O and a molecular weight of 285.19 g/mol. Its IUPAC name is N-[(E)-(3-bromo-4-propoxyphenyl)methylideneamino]-N-methylmethanamine.

Molecular Properties

Compound NameN-[(E)-(3-bromo-4-propoxyphenyl)methylideneamino]-N-methylmethanamine
PubChem CID110507419
Molecular FormulaC12H17BrN2O
Molecular Weight285.19 g/mol
Exact Mass284.05
IUPAC NameN-[(E)-(3-bromo-4-propoxyphenyl)methylideneamino]-N-methylmethanamine
SMILESCCCOc1ccc(/C=N/N(C)C)cc1Br
InChIInChI=1S/C12H17BrN2O/c1-4-7-16-12-6-5-10(8-11(12)13)9-14-15(2)3/h5-6,8-9H,4,7H2,1-3H3/b14-9+
InChIKeyZLFVZGYSKNKPCM-NTEUORMPSA-N
XLogP3.13
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.19
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-(3-bromo-4-ethoxyphenyl)methylideneamino]-N-methylmethanamine
CID 110507418
(Z)-1-(3-bromo-4-propoxyphenyl)-N-(1,2,4-triazol-4-yl)methanimine
CID 110508643
N-methyl-N-[(E)-(4-propoxyphenyl)methylideneamino]methanamine
CID 110337853
N-[(E)-(3-ethoxy-4-pentoxyphenyl)methylideneamino]-N-methylmethanamine
CID 110339972
N-methyl-N-[(E)-(3-propoxyphenyl)methylideneamino]methanamine
CID 110340427
2-bromo-4-methyl-1-propoxybenzene
CID 21057754
N-[(Z)-(3-bromo-4-propoxyphenyl)methylideneamino]-2-hydroxybenzamide
CID 110509521
2-[(Z)-(3-bromo-4-nonoxyphenyl)methylideneamino]guanidine
CID 110533498
N-[[3-bromo-4-[2-(2-ethoxyphenoxy)ethoxy]phenyl]methylidene]hydroxylamine
CID 20985545
N'-[(Z)-(3-bromo-4-propoxyphenyl)methylideneamino]-N-(2-methoxyethyl)oxamide
CID 8988980
(Z)-1-(3-bromo-4-propoxyphenyl)-N-(3-ethyl-5-methylsulfanyl-1,2,4-triazol-4-yl)methanimine
CID 110521803
N-[(E)-(3-bromo-4-nonoxyphenyl)methylideneamino]-4-methylaniline
CID 110505455

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3-bromo-4-propoxyphenyl)methylideneamino]-N-methylmethanamine?
The IUPAC name of N-[(E)-(3-bromo-4-propoxyphenyl)methylideneamino]-N-methylmethanamine (CID 110507419) is N-[(E)-(3-bromo-4-propoxyphenyl)methylideneamino]-N-methylmethanamine.
What is the SMILES notation for N-[(E)-(3-bromo-4-propoxyphenyl)methylideneamino]-N-methylmethanamine?
The canonical SMILES for N-[(E)-(3-bromo-4-propoxyphenyl)methylideneamino]-N-methylmethanamine is CCCOc1ccc(/C=N/N(C)C)cc1Br.
What is the InChIKey of N-[(E)-(3-bromo-4-propoxyphenyl)methylideneamino]-N-methylmethanamine?
The InChIKey is ZLFVZGYSKNKPCM-NTEUORMPSA-N. The full InChI is InChI=1S/C12H17BrN2O/c1-4-7-16-12-6-5-10(8-11(12)13)9-14-15(2)3/h5-6,8-9H,4,7H2,1-3H3/b14-9+.
What are the key properties of N-[(E)-(3-bromo-4-propoxyphenyl)methylideneamino]-N-methylmethanamine?
N-[(E)-(3-bromo-4-propoxyphenyl)methylideneamino]-N-methylmethanamine has a molecular weight of 285.19 g/mol, XLogP of 3.13, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3-bromo-4-propoxyphenyl)methylideneamino]-N-methylmethanamine is sourced from PubChem (CID 110507419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).