N-[(3-bromo-4-methylphenyl)methyl]-2-methyl-4-propan-2-yloxyaniline

C18H22BrNO — CID 105401404

IUPACN-[(3-bromo-4-methylphenyl)methyl]-2-methyl-4-propan-2-yloxyaniline
SMILESCc1ccc(CNc2ccc(OC(C)C)cc2C)cc1Br
InChIInChI=1S/C18H22BrNO/c1-12(2)21-16-7-8-18(14(4)9-16)20-11-15-6-5-13(3)17(19)10-15/h5-10,12,20H,11H2,1-4H3
InChIKeyDWQQRRFDYILBLB-UHFFFAOYSA-N
MW348.28 g/mol
LogP5.47
Rot. Bonds5

About N-[(3-bromo-4-methylphenyl)methyl]-2-methyl-4-propan-2-yloxyaniline

N-[(3-bromo-4-methylphenyl)methyl]-2-methyl-4-propan-2-yloxyaniline (PubChem CID 105401404) has the molecular formula C18H22BrNO and a molecular weight of 348.28 g/mol. Its IUPAC name is N-[(3-bromo-4-methylphenyl)methyl]-2-methyl-4-propan-2-yloxyaniline.

Molecular Properties

Compound NameN-[(3-bromo-4-methylphenyl)methyl]-2-methyl-4-propan-2-yloxyaniline
PubChem CID105401404
Molecular FormulaC18H22BrNO
Molecular Weight348.28 g/mol
Exact Mass347.09
IUPAC NameN-[(3-bromo-4-methylphenyl)methyl]-2-methyl-4-propan-2-yloxyaniline
SMILESCc1ccc(CNc2ccc(OC(C)C)cc2C)cc1Br
InChIInChI=1S/C18H22BrNO/c1-12(2)21-16-7-8-18(14(4)9-16)20-11-15-6-5-13(3)17(19)10-15/h5-10,12,20H,11H2,1-4H3
InChIKeyDWQQRRFDYILBLB-UHFFFAOYSA-N
XLogP5.47
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.28
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze N-[(3-bromo-4-methylphenyl)methyl]-2-methyl-4-propan-2-yloxyaniline 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

4-bromo-2-methyl-N-[(4-propan-2-yloxyphenyl)methyl]aniline
CID 43226476
2-methyl-N-[(6-methyl-3-pyridinyl)methyl]-4-propan-2-yloxyaniline
CID 104749166
N-[(4,5-dibromothiophen-2-yl)methyl]-2-methyl-4-propan-2-yloxyaniline
CID 102834532
N-(3,3-dimethylbutyl)-2-methyl-4-propan-2-yloxyaniline
CID 63450883
2-bromo-4-[(4-ethoxy-2-methylanilino)methyl]phenol
CID 60962099
3-bromo-2-methyl-N-[(3-propan-2-yloxyphenyl)methyl]aniline
CID 107630013
N-[(3-bromo-4-methylphenyl)methyl]-2-ethoxy-4-methylaniline
CID 105401396
2-[4-[(2-methyl-4-propan-2-yloxyanilino)methyl]pyrazol-1-yl]ethanol
CID 64829407
2-bromo-5-methyl-N-[(3-propan-2-yloxyphenyl)methyl]aniline
CID 82761435
2-methyl-4-propan-2-yloxy-N-[(1,2,5-trimethylpyrrol-3-yl)methyl]aniline
CID 62474227
2-bromo-5-chloro-N-[(4-propan-2-yloxyphenyl)methyl]aniline
CID 81264088
2-[(2-methyl-4-propan-2-yloxyanilino)methyl]thiophen-3-amine
CID 66385982

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4-methylphenyl)methyl]-2-methyl-4-propan-2-yloxyaniline?
The IUPAC name of N-[(3-bromo-4-methylphenyl)methyl]-2-methyl-4-propan-2-yloxyaniline (CID 105401404) is N-[(3-bromo-4-methylphenyl)methyl]-2-methyl-4-propan-2-yloxyaniline.
What is the SMILES notation for N-[(3-bromo-4-methylphenyl)methyl]-2-methyl-4-propan-2-yloxyaniline?
The canonical SMILES for N-[(3-bromo-4-methylphenyl)methyl]-2-methyl-4-propan-2-yloxyaniline is Cc1ccc(CNc2ccc(OC(C)C)cc2C)cc1Br.
What is the InChIKey of N-[(3-bromo-4-methylphenyl)methyl]-2-methyl-4-propan-2-yloxyaniline?
The InChIKey is DWQQRRFDYILBLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrNO/c1-12(2)21-16-7-8-18(14(4)9-16)20-11-15-6-5-13(3)17(19)10-15/h5-10,12,20H,11H2,1-4H3.
What are the key properties of N-[(3-bromo-4-methylphenyl)methyl]-2-methyl-4-propan-2-yloxyaniline?
N-[(3-bromo-4-methylphenyl)methyl]-2-methyl-4-propan-2-yloxyaniline has a molecular weight of 348.28 g/mol, XLogP of 5.47, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-4-methylphenyl)methyl]-2-methyl-4-propan-2-yloxyaniline is sourced from PubChem (CID 105401404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).