N-[(E)-(5-bromo-2-propan-2-yloxyphenyl)methylideneamino]-1-(3,4-dimethoxyphenyl)methanamine

C19H23BrN2O3 — CID 133169137

IUPACN-[(E)-(5-bromo-2-propan-2-yloxyphenyl)methylideneamino]-1-(3,4-dimethoxyphenyl)methanamine
SMILESCOc1ccc(CN/N=C/c2cc(Br)ccc2OC(C)C)cc1OC
InChIInChI=1S/C19H23BrN2O3/c1-13(2)25-17-8-6-16(20)10-15(17)12-22-21-11-14-5-7-18(23-3)19(9-14)24-4/h5-10,12-13,21H,11H2,1-4H3/b22-12+
InChIKeyVYBSMGMIDAYCCT-WSDLNYQXSA-N
MW407.31 g/mol
LogP4.38
Rot. Bonds8

About N-[(E)-(5-bromo-2-propan-2-yloxyphenyl)methylideneamino]-1-(3,4-dimethoxyphenyl)methanamine

N-[(E)-(5-bromo-2-propan-2-yloxyphenyl)methylideneamino]-1-(3,4-dimethoxyphenyl)methanamine (PubChem CID 133169137) has the molecular formula C19H23BrN2O3 and a molecular weight of 407.31 g/mol. Its IUPAC name is N-[(E)-(5-bromo-2-propan-2-yloxyphenyl)methylideneamino]-1-(3,4-dimethoxyphenyl)methanamine.

Molecular Properties

Compound NameN-[(E)-(5-bromo-2-propan-2-yloxyphenyl)methylideneamino]-1-(3,4-dimethoxyphenyl)methanamine
PubChem CID133169137
Molecular FormulaC19H23BrN2O3
Molecular Weight407.31 g/mol
Exact Mass406.09
IUPAC NameN-[(E)-(5-bromo-2-propan-2-yloxyphenyl)methylideneamino]-1-(3,4-dimethoxyphenyl)methanamine
SMILESCOc1ccc(CN/N=C/c2cc(Br)ccc2OC(C)C)cc1OC
InChIInChI=1S/C19H23BrN2O3/c1-13(2)25-17-8-6-16(20)10-15(17)12-22-21-11-14-5-7-18(23-3)19(9-14)24-4/h5-10,12-13,21H,11H2,1-4H3/b22-12+
InChIKeyVYBSMGMIDAYCCT-WSDLNYQXSA-N
XLogP4.38
TPSA52.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.31
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[(E)-(5-bromo-2-propan-2-yloxyphenyl)methylideneamino]-1-(3,4-dimethoxyphenyl)methanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3,4-dimethoxyphenyl)-N-[(Z)-(2-propan-2-yloxyphenyl)methylideneamino]methanamine
CID 92658396
1-(3,4-dimethoxyphenyl)-N-[(E)-(2-propan-2-yloxynaphthalen-1-yl)methylideneamino]methanamine
CID 133169004
1-(3,4-dimethoxyphenyl)-N-[(E)-(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]methanamine
CID 133169189
1-[(Z)-(5-bromo-2-propan-2-yloxyphenyl)methylideneamino]-3-[(E)-(5-bromo-2-propan-2-yloxyphenyl)methylideneamino]urea
CID 6875439
1-(3,4-dimethoxyphenyl)-N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]methanamine
CID 30611503
N-[(Z)-(5-bromothiophen-2-yl)methylideneamino]-1-(3,4-dimethoxyphenyl)methanamine
CID 92658394
N-[(Z)-[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-1-(3,4-dimethoxyphenyl)methanamine
CID 99944987
N-[(E)-[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-1-(3,4-dimethoxyphenyl)methanamine
CID 133171037
N-[(5-bromo-2-propan-2-yloxyphenyl)methylidene]hydroxylamine
CID 3581077
1-(3,4-dimethoxyphenyl)-N-[(Z)-(2-propoxyphenyl)methylideneamino]methanamine
CID 92658395
1-(3,4-dimethoxyphenyl)-N-[(Z)-(4-fluorophenyl)methylideneamino]methanamine
CID 92658261
4-bromo-2-methoxy-1-propan-2-yloxybenzene
CID 11149245

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(5-bromo-2-propan-2-yloxyphenyl)methylideneamino]-1-(3,4-dimethoxyphenyl)methanamine?
The IUPAC name of N-[(E)-(5-bromo-2-propan-2-yloxyphenyl)methylideneamino]-1-(3,4-dimethoxyphenyl)methanamine (CID 133169137) is N-[(E)-(5-bromo-2-propan-2-yloxyphenyl)methylideneamino]-1-(3,4-dimethoxyphenyl)methanamine.
What is the SMILES notation for N-[(E)-(5-bromo-2-propan-2-yloxyphenyl)methylideneamino]-1-(3,4-dimethoxyphenyl)methanamine?
The canonical SMILES for N-[(E)-(5-bromo-2-propan-2-yloxyphenyl)methylideneamino]-1-(3,4-dimethoxyphenyl)methanamine is COc1ccc(CN/N=C/c2cc(Br)ccc2OC(C)C)cc1OC.
What is the InChIKey of N-[(E)-(5-bromo-2-propan-2-yloxyphenyl)methylideneamino]-1-(3,4-dimethoxyphenyl)methanamine?
The InChIKey is VYBSMGMIDAYCCT-WSDLNYQXSA-N. The full InChI is InChI=1S/C19H23BrN2O3/c1-13(2)25-17-8-6-16(20)10-15(17)12-22-21-11-14-5-7-18(23-3)19(9-14)24-4/h5-10,12-13,21H,11H2,1-4H3/b22-12+.
What are the key properties of N-[(E)-(5-bromo-2-propan-2-yloxyphenyl)methylideneamino]-1-(3,4-dimethoxyphenyl)methanamine?
N-[(E)-(5-bromo-2-propan-2-yloxyphenyl)methylideneamino]-1-(3,4-dimethoxyphenyl)methanamine has a molecular weight of 407.31 g/mol, XLogP of 4.38, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(5-bromo-2-propan-2-yloxyphenyl)methylideneamino]-1-(3,4-dimethoxyphenyl)methanamine is sourced from PubChem (CID 133169137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).