N-[(3,5-dibromo-2-ethoxyphenyl)methyl]-1-phenylbutan-1-amine;hydrochloride

C19H24Br2ClNO — CID 17156221

IUPACN-[(3,5-dibromo-2-ethoxyphenyl)methyl]-1-phenylbutan-1-amine;hydrochloride
SMILESCCCC(NCc1cc(Br)cc(Br)c1OCC)c1ccccc1.Cl
InChIInChI=1S/C19H23Br2NO.ClH/c1-3-8-18(14-9-6-5-7-10-14)22-13-15-11-16(20)12-17(21)19(15)23-4-2;/h5-7,9-12,18,22H,3-4,8,13H2,1-2H3;1H
InChIKeySXRYOTPAGVOJJN-UHFFFAOYSA-N
MW477.67 g/mol
LogP6.66
Rot. Bonds8

About N-[(3,5-dibromo-2-ethoxyphenyl)methyl]-1-phenylbutan-1-amine;hydrochloride

N-[(3,5-dibromo-2-ethoxyphenyl)methyl]-1-phenylbutan-1-amine;hydrochloride (PubChem CID 17156221) has the molecular formula C19H24Br2ClNO and a molecular weight of 477.67 g/mol. Its IUPAC name is N-[(3,5-dibromo-2-ethoxyphenyl)methyl]-1-phenylbutan-1-amine;hydrochloride.

Molecular Properties

Compound NameN-[(3,5-dibromo-2-ethoxyphenyl)methyl]-1-phenylbutan-1-amine;hydrochloride
PubChem CID17156221
Molecular FormulaC19H24Br2ClNO
Molecular Weight477.67 g/mol
Exact Mass474.99
IUPAC NameN-[(3,5-dibromo-2-ethoxyphenyl)methyl]-1-phenylbutan-1-amine;hydrochloride
SMILESCCCC(NCc1cc(Br)cc(Br)c1OCC)c1ccccc1.Cl
InChIInChI=1S/C19H23Br2NO.ClH/c1-3-8-18(14-9-6-5-7-10-14)22-13-15-11-16(20)12-17(21)19(15)23-4-2;/h5-7,9-12,18,22H,3-4,8,13H2,1-2H3;1H
InChIKeySXRYOTPAGVOJJN-UHFFFAOYSA-N
XLogP6.66
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.67
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(5-bromo-2-ethoxy-3-methoxyphenyl)methyl]-1-phenylbutan-1-amine;hydrochloride
CID 17156741
N-[(3-bromo-4,5-diethoxyphenyl)methyl]-1-phenylbutan-1-amine;hydrochloride
CID 17156065
(2R)-2-[(3,5-dibromo-2-methoxyphenyl)methylamino]-2-phenylethanol
CID 103766342
1-(3,5-dibromo-2-ethoxyphenyl)-N-phenylmethoxymethanamine
CID 82710582
2-[(3,5-dibromo-2-ethoxyphenyl)methylamino]propanoic acid
CID 54959237
1-(3,5-dibromo-2-ethoxyphenyl)-N-methylmethanamine
CID 4717481
2-[2-bromo-6-ethoxy-4-[(1-phenylbutylamino)methyl]phenoxy]acetamide
CID 17155901
N-[(3,5-dibromo-2-ethoxyphenyl)methyl]-1-(5-methylthiophen-2-yl)ethanamine
CID 63454441
N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1-phenylbutan-1-amine;hydrochloride
CID 17156057
2,6-dibromo-N-[(3,5-dibromo-2-ethoxyphenyl)methyl]aniline
CID 107597573
N-[(3,5-dibromo-2-ethoxyphenyl)methyl]-2-methylaniline
CID 43766092
N-[(3-ethoxy-2-phenylmethoxyphenyl)methyl]-1-phenylbutan-1-amine
CID 17156408

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dibromo-2-ethoxyphenyl)methyl]-1-phenylbutan-1-amine;hydrochloride?
The IUPAC name of N-[(3,5-dibromo-2-ethoxyphenyl)methyl]-1-phenylbutan-1-amine;hydrochloride (CID 17156221) is N-[(3,5-dibromo-2-ethoxyphenyl)methyl]-1-phenylbutan-1-amine;hydrochloride.
What is the SMILES notation for N-[(3,5-dibromo-2-ethoxyphenyl)methyl]-1-phenylbutan-1-amine;hydrochloride?
The canonical SMILES for N-[(3,5-dibromo-2-ethoxyphenyl)methyl]-1-phenylbutan-1-amine;hydrochloride is CCCC(NCc1cc(Br)cc(Br)c1OCC)c1ccccc1.Cl.
What is the InChIKey of N-[(3,5-dibromo-2-ethoxyphenyl)methyl]-1-phenylbutan-1-amine;hydrochloride?
The InChIKey is SXRYOTPAGVOJJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23Br2NO.ClH/c1-3-8-18(14-9-6-5-7-10-14)22-13-15-11-16(20)12-17(21)19(15)23-4-2;/h5-7,9-12,18,22H,3-4,8,13H2,1-2H3;1H.
What are the key properties of N-[(3,5-dibromo-2-ethoxyphenyl)methyl]-1-phenylbutan-1-amine;hydrochloride?
N-[(3,5-dibromo-2-ethoxyphenyl)methyl]-1-phenylbutan-1-amine;hydrochloride has a molecular weight of 477.67 g/mol, XLogP of 6.66, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dibromo-2-ethoxyphenyl)methyl]-1-phenylbutan-1-amine;hydrochloride is sourced from PubChem (CID 17156221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).