2-bromo-N-butan-2-yl-4-[1-(ethylamino)ethyl]-N-(2-methoxyethyl)aniline

C17H29BrN2O — CID 62912370

IUPAC2-bromo-N-butan-2-yl-4-[1-(ethylamino)ethyl]-N-(2-methoxyethyl)aniline
SMILESCCNC(C)c1ccc(N(CCOC)C(C)CC)c(Br)c1
InChIInChI=1S/C17H29BrN2O/c1-6-13(3)20(10-11-21-5)17-9-8-15(12-16(17)18)14(4)19-7-2/h8-9,12-14,19H,6-7,10-11H2,1-5H3
InChIKeyJQKWFIFGQBMSAP-UHFFFAOYSA-N
MW357.34 g/mol
LogP4.37
Rot. Bonds9

About 2-bromo-N-butan-2-yl-4-[1-(ethylamino)ethyl]-N-(2-methoxyethyl)aniline

2-bromo-N-butan-2-yl-4-[1-(ethylamino)ethyl]-N-(2-methoxyethyl)aniline (PubChem CID 62912370) has the molecular formula C17H29BrN2O and a molecular weight of 357.34 g/mol. Its IUPAC name is 2-bromo-N-butan-2-yl-4-[1-(ethylamino)ethyl]-N-(2-methoxyethyl)aniline.

Molecular Properties

Compound Name2-bromo-N-butan-2-yl-4-[1-(ethylamino)ethyl]-N-(2-methoxyethyl)aniline
PubChem CID62912370
Molecular FormulaC17H29BrN2O
Molecular Weight357.34 g/mol
Exact Mass356.15
IUPAC Name2-bromo-N-butan-2-yl-4-[1-(ethylamino)ethyl]-N-(2-methoxyethyl)aniline
SMILESCCNC(C)c1ccc(N(CCOC)C(C)CC)c(Br)c1
InChIInChI=1S/C17H29BrN2O/c1-6-13(3)20(10-11-21-5)17-9-8-15(12-16(17)18)14(4)19-7-2/h8-9,12-14,19H,6-7,10-11H2,1-5H3
InChIKeyJQKWFIFGQBMSAP-UHFFFAOYSA-N
XLogP4.37
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.34
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

2-bromo-4-[1-(ethylamino)ethyl]-N-(1-methoxypropan-2-yl)-N-methylaniline
CID 62912192
(1R)-1-[3-bromo-4-[butan-2-yl(2-methoxyethyl)amino]phenyl]ethanol
CID 63372750
2-bromo-4-(bromomethyl)-N-butan-2-yl-N-(2-methoxyethyl)aniline
CID 114062500
2-bromo-4-[1-(ethylamino)ethyl]-N,N-dipropylaniline
CID 63532672
2-bromo-N-(2-ethoxyethyl)-N-ethyl-4-[1-(ethylamino)ethyl]aniline
CID 63697741
2-bromo-N-ethyl-N-(2-methoxyethyl)-4-[1-(methylamino)ethyl]aniline
CID 55131115
3-bromo-4-[butan-2-yl(2-methoxyethyl)amino]benzonitrile
CID 82796865
(1S)-1-[3-bromo-4-[2-methoxyethyl(propan-2-yl)amino]phenyl]ethanol
CID 82950797
2-bromo-N-(1-methoxypropan-2-yl)-N-methyl-4-[1-(propylamino)ethyl]aniline
CID 62912193
2-bromo-N-(2-methoxyethyl)-N-methyl-4-[1-(methylamino)ethyl]aniline
CID 62910434
2-bromo-4-[1-(ethylamino)ethyl]-N-methyl-N-pentylaniline
CID 63532676
(1R)-1-(3-bromo-4-methoxyphenyl)-N-ethylethanamine
CID 164536532

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-butan-2-yl-4-[1-(ethylamino)ethyl]-N-(2-methoxyethyl)aniline?
The IUPAC name of 2-bromo-N-butan-2-yl-4-[1-(ethylamino)ethyl]-N-(2-methoxyethyl)aniline (CID 62912370) is 2-bromo-N-butan-2-yl-4-[1-(ethylamino)ethyl]-N-(2-methoxyethyl)aniline.
What is the SMILES notation for 2-bromo-N-butan-2-yl-4-[1-(ethylamino)ethyl]-N-(2-methoxyethyl)aniline?
The canonical SMILES for 2-bromo-N-butan-2-yl-4-[1-(ethylamino)ethyl]-N-(2-methoxyethyl)aniline is CCNC(C)c1ccc(N(CCOC)C(C)CC)c(Br)c1.
What is the InChIKey of 2-bromo-N-butan-2-yl-4-[1-(ethylamino)ethyl]-N-(2-methoxyethyl)aniline?
The InChIKey is JQKWFIFGQBMSAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29BrN2O/c1-6-13(3)20(10-11-21-5)17-9-8-15(12-16(17)18)14(4)19-7-2/h8-9,12-14,19H,6-7,10-11H2,1-5H3.
What are the key properties of 2-bromo-N-butan-2-yl-4-[1-(ethylamino)ethyl]-N-(2-methoxyethyl)aniline?
2-bromo-N-butan-2-yl-4-[1-(ethylamino)ethyl]-N-(2-methoxyethyl)aniline has a molecular weight of 357.34 g/mol, XLogP of 4.37, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-butan-2-yl-4-[1-(ethylamino)ethyl]-N-(2-methoxyethyl)aniline is sourced from PubChem (CID 62912370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).