N-[(3,5-dibromo-4-prop-2-ynoxyphenyl)methyl]-2,3-dimethylaniline

C18H17Br2NO — CID 126122897

IUPACN-[(3,5-dibromo-4-prop-2-ynoxyphenyl)methyl]-2,3-dimethylaniline
SMILESC#CCOc1c(Br)cc(CNc2cccc(C)c2C)cc1Br
InChIInChI=1S/C18H17Br2NO/c1-4-8-22-18-15(19)9-14(10-16(18)20)11-21-17-7-5-6-12(2)13(17)3/h1,5-7,9-10,21H,8,11H2,2-3H3
InChIKeyPSTUFMPBHPVNCH-UHFFFAOYSA-N
MW423.15 g/mol
LogP5.45
Rot. Bonds5

About N-[(3,5-dibromo-4-prop-2-ynoxyphenyl)methyl]-2,3-dimethylaniline

N-[(3,5-dibromo-4-prop-2-ynoxyphenyl)methyl]-2,3-dimethylaniline (PubChem CID 126122897) has the molecular formula C18H17Br2NO and a molecular weight of 423.15 g/mol. Its IUPAC name is N-[(3,5-dibromo-4-prop-2-ynoxyphenyl)methyl]-2,3-dimethylaniline.

Molecular Properties

Compound NameN-[(3,5-dibromo-4-prop-2-ynoxyphenyl)methyl]-2,3-dimethylaniline
PubChem CID126122897
Molecular FormulaC18H17Br2NO
Molecular Weight423.15 g/mol
Exact Mass420.97
IUPAC NameN-[(3,5-dibromo-4-prop-2-ynoxyphenyl)methyl]-2,3-dimethylaniline
SMILESC#CCOc1c(Br)cc(CNc2cccc(C)c2C)cc1Br
InChIInChI=1S/C18H17Br2NO/c1-4-8-22-18-15(19)9-14(10-16(18)20)11-21-17-7-5-6-12(2)13(17)3/h1,5-7,9-10,21H,8,11H2,2-3H3
InChIKeyPSTUFMPBHPVNCH-UHFFFAOYSA-N
XLogP5.45
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.15
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(3-bromo-4-prop-2-ynoxyphenyl)methyl]-2,3-dimethylaniline
CID 126115833
N-[(3,5-dibromo-4-phenylmethoxyphenyl)methyl]-2,3-dimethylaniline
CID 126123491
N-[(3,5-dibromo-4-prop-2-ynoxyphenyl)methyl]-2,5-dimethylaniline
CID 126127380
N-[(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methyl]-5-chloro-2-methylaniline
CID 5217655
N-[[3-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2,3-dimethylaniline
CID 126126981
N-[(3,5-dibromo-4-prop-2-ynoxyphenyl)methyl]-4-methoxyaniline
CID 126118933
N-[(3-bromo-4-ethoxyphenyl)methyl]-2,3-dimethylaniline
CID 126127933
3-chloro-N-[[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-2-methylaniline
CID 126128041
N-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methyl]-2-methylaniline
CID 126121825
N-[[3-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2,3-dimethylaniline
CID 126123665
N-[[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]methyl]-2,3-dimethylaniline
CID 126116219
2,6-dichloro-4-[(2,3-dimethylanilino)methyl]phenol
CID 126121984

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dibromo-4-prop-2-ynoxyphenyl)methyl]-2,3-dimethylaniline?
The IUPAC name of N-[(3,5-dibromo-4-prop-2-ynoxyphenyl)methyl]-2,3-dimethylaniline (CID 126122897) is N-[(3,5-dibromo-4-prop-2-ynoxyphenyl)methyl]-2,3-dimethylaniline.
What is the SMILES notation for N-[(3,5-dibromo-4-prop-2-ynoxyphenyl)methyl]-2,3-dimethylaniline?
The canonical SMILES for N-[(3,5-dibromo-4-prop-2-ynoxyphenyl)methyl]-2,3-dimethylaniline is C#CCOc1c(Br)cc(CNc2cccc(C)c2C)cc1Br.
What is the InChIKey of N-[(3,5-dibromo-4-prop-2-ynoxyphenyl)methyl]-2,3-dimethylaniline?
The InChIKey is PSTUFMPBHPVNCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Br2NO/c1-4-8-22-18-15(19)9-14(10-16(18)20)11-21-17-7-5-6-12(2)13(17)3/h1,5-7,9-10,21H,8,11H2,2-3H3.
What are the key properties of N-[(3,5-dibromo-4-prop-2-ynoxyphenyl)methyl]-2,3-dimethylaniline?
N-[(3,5-dibromo-4-prop-2-ynoxyphenyl)methyl]-2,3-dimethylaniline has a molecular weight of 423.15 g/mol, XLogP of 5.45, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dibromo-4-prop-2-ynoxyphenyl)methyl]-2,3-dimethylaniline is sourced from PubChem (CID 126122897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).