N-[(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methyl]-5-chloro-2-methylaniline

C19H19BrClNO2 — CID 5217655

IUPACN-[(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methyl]-5-chloro-2-methylaniline
SMILESC#CCOc1c(Br)cc(CNc2cc(Cl)ccc2C)cc1OCC
InChIInChI=1S/C19H19BrClNO2/c1-4-8-24-19-16(20)9-14(10-18(19)23-5-2)12-22-17-11-15(21)7-6-13(17)3/h1,6-7,9-11,22H,5,8,12H2,2-3H3
InChIKeyBGRSRNMCBMJFNQ-UHFFFAOYSA-N
MW408.72 g/mol
LogP5.43
Rot. Bonds7

About N-[(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methyl]-5-chloro-2-methylaniline

N-[(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methyl]-5-chloro-2-methylaniline (PubChem CID 5217655) has the molecular formula C19H19BrClNO2 and a molecular weight of 408.72 g/mol. Its IUPAC name is N-[(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methyl]-5-chloro-2-methylaniline.

Molecular Properties

Compound NameN-[(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methyl]-5-chloro-2-methylaniline
PubChem CID5217655
Molecular FormulaC19H19BrClNO2
Molecular Weight408.72 g/mol
Exact Mass407.03
IUPAC NameN-[(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methyl]-5-chloro-2-methylaniline
SMILESC#CCOc1c(Br)cc(CNc2cc(Cl)ccc2C)cc1OCC
InChIInChI=1S/C19H19BrClNO2/c1-4-8-24-19-16(20)9-14(10-18(19)23-5-2)12-22-17-11-15(21)7-6-13(17)3/h1,6-7,9-11,22H,5,8,12H2,2-3H3
InChIKeyBGRSRNMCBMJFNQ-UHFFFAOYSA-N
XLogP5.43
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.72
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(3,5-dibromo-4-prop-2-ynoxyphenyl)methyl]-2,5-dimethylaniline
CID 126127380
5-chloro-N-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methyl]-2-methylaniline
CID 126116588
N-[[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-5-chloro-2-methylaniline
CID 126123675
5-chloro-N-[[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-2-methylaniline
CID 126125917
2-bromo-5-chloro-N-[(3,5-dibromo-4-ethoxyphenyl)methyl]aniline
CID 81268819
N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]-5-chloro-2-methylaniline
CID 126117954
N-[(3,5-dibromo-4-prop-2-ynoxyphenyl)methyl]-2,3-dimethylaniline
CID 126122897
5-chloro-N-[[3,5-dibromo-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2-methylaniline
CID 126120798
N-[[3-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-5-chloro-2-methylaniline
CID 126116027
5-chloro-N-[(5-chloro-2-prop-2-ynoxyphenyl)methyl]-2-methylaniline
CID 126123859
5-chloro-N-[[3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2-methylaniline
CID 126118360
(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methanamine
CID 60888713

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methyl]-5-chloro-2-methylaniline?
The IUPAC name of N-[(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methyl]-5-chloro-2-methylaniline (CID 5217655) is N-[(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methyl]-5-chloro-2-methylaniline.
What is the SMILES notation for N-[(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methyl]-5-chloro-2-methylaniline?
The canonical SMILES for N-[(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methyl]-5-chloro-2-methylaniline is C#CCOc1c(Br)cc(CNc2cc(Cl)ccc2C)cc1OCC.
What is the InChIKey of N-[(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methyl]-5-chloro-2-methylaniline?
The InChIKey is BGRSRNMCBMJFNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrClNO2/c1-4-8-24-19-16(20)9-14(10-18(19)23-5-2)12-22-17-11-15(21)7-6-13(17)3/h1,6-7,9-11,22H,5,8,12H2,2-3H3.
What are the key properties of N-[(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methyl]-5-chloro-2-methylaniline?
N-[(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methyl]-5-chloro-2-methylaniline has a molecular weight of 408.72 g/mol, XLogP of 5.43, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methyl]-5-chloro-2-methylaniline is sourced from PubChem (CID 5217655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).