N-[[4-[(2-bromo-3-phenylphenyl)methoxy]-5-chloro-2-prop-2-ynoxyphenyl]methyl]ethanamine

C25H23BrClNO2 — CID 138488067

IUPACN-[[4-[(2-bromo-3-phenylphenyl)methoxy]-5-chloro-2-prop-2-ynoxyphenyl]methyl]ethanamine
SMILESC#CCOc1cc(OCc2cccc(-c3ccccc3)c2Br)c(Cl)cc1CNCC
InChIInChI=1S/C25H23BrClNO2/c1-3-13-29-23-15-24(22(27)14-20(23)16-28-4-2)30-17-19-11-8-12-21(25(19)26)18-9-6-5-7-10-18/h1,5-12,14-15,28H,4,13,16-17H2,2H3
InChIKeyBPDMFVSSAMKQDU-UHFFFAOYSA-N
MW484.82 g/mol
LogP6.47
Rot. Bonds9

About N-[[4-[(2-bromo-3-phenylphenyl)methoxy]-5-chloro-2-prop-2-ynoxyphenyl]methyl]ethanamine

N-[[4-[(2-bromo-3-phenylphenyl)methoxy]-5-chloro-2-prop-2-ynoxyphenyl]methyl]ethanamine (PubChem CID 138488067) has the molecular formula C25H23BrClNO2 and a molecular weight of 484.82 g/mol. Its IUPAC name is N-[[4-[(2-bromo-3-phenylphenyl)methoxy]-5-chloro-2-prop-2-ynoxyphenyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[4-[(2-bromo-3-phenylphenyl)methoxy]-5-chloro-2-prop-2-ynoxyphenyl]methyl]ethanamine
PubChem CID138488067
Molecular FormulaC25H23BrClNO2
Molecular Weight484.82 g/mol
Exact Mass483.06
IUPAC NameN-[[4-[(2-bromo-3-phenylphenyl)methoxy]-5-chloro-2-prop-2-ynoxyphenyl]methyl]ethanamine
SMILESC#CCOc1cc(OCc2cccc(-c3ccccc3)c2Br)c(Cl)cc1CNCC
InChIInChI=1S/C25H23BrClNO2/c1-3-13-29-23-15-24(22(27)14-20(23)16-28-4-2)30-17-19-11-8-12-21(25(19)26)18-9-6-5-7-10-18/h1,5-12,14-15,28H,4,13,16-17H2,2H3
InChIKeyBPDMFVSSAMKQDU-UHFFFAOYSA-N
XLogP6.47
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.82
LogP ≤ 56.47
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-[2-[[4-[(2-bromo-3-cyclohexa-1,5-dien-1-ylphenyl)methoxy]-5-chloro-2-prop-2-ynoxyphenyl]methylamino]ethyl]acetamide
CID 166854985
2-[[4-[(2-bromo-3-phenylphenyl)methoxy]-5-chloro-2-[2-(methylamino)-2-oxoethoxy]phenyl]methylamino]-3-hydroxypropanoic acid
CID 166854881
2-[[4-[(2-bromo-3-phenylphenyl)methoxy]-5-chloro-2-(cyclopropylmethoxy)phenyl]methylamino]-3-nitrosobutanoic acid
CID 138493397
N-[[2-[(4-bromo-2,5-dichlorophenoxy)methyl]phenyl]methyl]ethanamine
CID 107660992
3-[[5-[(2-bromo-3-phenylphenyl)methoxy]-4-chloro-2-formylphenoxy]methyl]benzonitrile
CID 138488047
acetamide;3-[[2-(1-aminopropyl)-5-[(2-bromo-3-phenylphenyl)methoxy]-4-chlorophenoxy]methyl]benzonitrile
CID 138488039
3-[[4-chloro-2-(ethylaminomethyl)-5-[[3-(2-fluorophenyl)-2-methoxyphenyl]methoxy]phenoxy]methyl]benzonitrile
CID 175413603
2-[[4-[(2-bromo-3-phenylphenyl)methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylimino]-3-hydroxypropanoic acid
CID 163413282
N-[[3-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methyl]ethanamine
CID 63499927
1-[[4-[(2-bromo-3-phenylphenyl)methoxy]-5-chloro-2-[(3-methylsulfonylphenyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid
CID 139368272
3-[[5-[[2-bromo-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]-4-chloro-2-[(4-oxopentylamino)methyl]phenoxy]methyl]benzonitrile
CID 160757945
N-[[2-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]ethanamine
CID 60878145

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(2-bromo-3-phenylphenyl)methoxy]-5-chloro-2-prop-2-ynoxyphenyl]methyl]ethanamine?
The IUPAC name of N-[[4-[(2-bromo-3-phenylphenyl)methoxy]-5-chloro-2-prop-2-ynoxyphenyl]methyl]ethanamine (CID 138488067) is N-[[4-[(2-bromo-3-phenylphenyl)methoxy]-5-chloro-2-prop-2-ynoxyphenyl]methyl]ethanamine.
What is the SMILES notation for N-[[4-[(2-bromo-3-phenylphenyl)methoxy]-5-chloro-2-prop-2-ynoxyphenyl]methyl]ethanamine?
The canonical SMILES for N-[[4-[(2-bromo-3-phenylphenyl)methoxy]-5-chloro-2-prop-2-ynoxyphenyl]methyl]ethanamine is C#CCOc1cc(OCc2cccc(-c3ccccc3)c2Br)c(Cl)cc1CNCC.
What is the InChIKey of N-[[4-[(2-bromo-3-phenylphenyl)methoxy]-5-chloro-2-prop-2-ynoxyphenyl]methyl]ethanamine?
The InChIKey is BPDMFVSSAMKQDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23BrClNO2/c1-3-13-29-23-15-24(22(27)14-20(23)16-28-4-2)30-17-19-11-8-12-21(25(19)26)18-9-6-5-7-10-18/h1,5-12,14-15,28H,4,13,16-17H2,2H3.
What are the key properties of N-[[4-[(2-bromo-3-phenylphenyl)methoxy]-5-chloro-2-prop-2-ynoxyphenyl]methyl]ethanamine?
N-[[4-[(2-bromo-3-phenylphenyl)methoxy]-5-chloro-2-prop-2-ynoxyphenyl]methyl]ethanamine has a molecular weight of 484.82 g/mol, XLogP of 6.47, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(2-bromo-3-phenylphenyl)methoxy]-5-chloro-2-prop-2-ynoxyphenyl]methyl]ethanamine is sourced from PubChem (CID 138488067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).