4-bromo-2-methyl-N-[(4-propan-2-yloxyphenyl)methyl]aniline

C17H20BrNO — CID 43226476

IUPAC4-bromo-2-methyl-N-[(4-propan-2-yloxyphenyl)methyl]aniline
SMILESCc1cc(Br)ccc1NCc1ccc(OC(C)C)cc1
InChIInChI=1S/C17H20BrNO/c1-12(2)20-16-7-4-14(5-8-16)11-19-17-9-6-15(18)10-13(17)3/h4-10,12,19H,11H2,1-3H3
InChIKeyNHYZQXZBMVBVKJ-UHFFFAOYSA-N
MW334.26 g/mol
LogP5.16
Rot. Bonds5

About 4-bromo-2-methyl-N-[(4-propan-2-yloxyphenyl)methyl]aniline

4-bromo-2-methyl-N-[(4-propan-2-yloxyphenyl)methyl]aniline (PubChem CID 43226476) has the molecular formula C17H20BrNO and a molecular weight of 334.26 g/mol. Its IUPAC name is 4-bromo-2-methyl-N-[(4-propan-2-yloxyphenyl)methyl]aniline.

Molecular Properties

Compound Name4-bromo-2-methyl-N-[(4-propan-2-yloxyphenyl)methyl]aniline
PubChem CID43226476
Molecular FormulaC17H20BrNO
Molecular Weight334.26 g/mol
Exact Mass333.07
IUPAC Name4-bromo-2-methyl-N-[(4-propan-2-yloxyphenyl)methyl]aniline
SMILESCc1cc(Br)ccc1NCc1ccc(OC(C)C)cc1
InChIInChI=1S/C17H20BrNO/c1-12(2)20-16-7-4-14(5-8-16)11-19-17-9-6-15(18)10-13(17)3/h4-10,12,19H,11H2,1-3H3
InChIKeyNHYZQXZBMVBVKJ-UHFFFAOYSA-N
XLogP5.16
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.26
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(3-bromo-4-methylphenyl)methyl]-2-methyl-4-propan-2-yloxyaniline
CID 105401404
2-[4-[(4-bromo-2-methylanilino)methyl]phenoxy]acetonitrile
CID 43758770
2-methyl-N-[(6-methyl-3-pyridinyl)methyl]-4-propan-2-yloxyaniline
CID 104749166
2-bromo-5-chloro-N-[(4-propan-2-yloxyphenyl)methyl]aniline
CID 81264088
1-(5-bromo-2-methylphenyl)-3-[(4-propan-2-yloxyphenyl)methyl]urea
CID 55792899
1-(4-bromo-2-fluorophenyl)-3-[(4-propan-2-yloxyphenyl)methyl]thiourea
CID 100636081
5-bromo-4-methyl-N-[(4-propan-2-yloxyphenyl)methyl]pyridin-2-amine
CID 115147130
2-(2,4-dimethylanilino)-N-[(4-propan-2-yloxyphenyl)methyl]acetamide
CID 54811586
N-[(4,5-dibromothiophen-2-yl)methyl]-2-methyl-4-propan-2-yloxyaniline
CID 102834532
4-bromo-2-methyl-N-[(3,4,5-trifluorophenyl)methyl]aniline
CID 55199010
2,5-dibromo-N-[(3-propan-2-yloxyphenyl)methyl]aniline
CID 63446018
4-bromo-2-chloro-N-[(4-methoxyphenyl)methyl]aniline
CID 43347330

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-methyl-N-[(4-propan-2-yloxyphenyl)methyl]aniline?
The IUPAC name of 4-bromo-2-methyl-N-[(4-propan-2-yloxyphenyl)methyl]aniline (CID 43226476) is 4-bromo-2-methyl-N-[(4-propan-2-yloxyphenyl)methyl]aniline.
What is the SMILES notation for 4-bromo-2-methyl-N-[(4-propan-2-yloxyphenyl)methyl]aniline?
The canonical SMILES for 4-bromo-2-methyl-N-[(4-propan-2-yloxyphenyl)methyl]aniline is Cc1cc(Br)ccc1NCc1ccc(OC(C)C)cc1.
What is the InChIKey of 4-bromo-2-methyl-N-[(4-propan-2-yloxyphenyl)methyl]aniline?
The InChIKey is NHYZQXZBMVBVKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrNO/c1-12(2)20-16-7-4-14(5-8-16)11-19-17-9-6-15(18)10-13(17)3/h4-10,12,19H,11H2,1-3H3.
What are the key properties of 4-bromo-2-methyl-N-[(4-propan-2-yloxyphenyl)methyl]aniline?
4-bromo-2-methyl-N-[(4-propan-2-yloxyphenyl)methyl]aniline has a molecular weight of 334.26 g/mol, XLogP of 5.16, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-methyl-N-[(4-propan-2-yloxyphenyl)methyl]aniline is sourced from PubChem (CID 43226476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).