N-[(3,5-dibromo-2-ethoxyphenyl)methyl]-2,4,4-trimethylpentan-2-amine;hydrochloride

C17H28Br2ClNO — CID 17331469

IUPACN-[(3,5-dibromo-2-ethoxyphenyl)methyl]-2,4,4-trimethylpentan-2-amine;hydrochloride
SMILESCCOc1c(Br)cc(Br)cc1CNC(C)(C)CC(C)(C)C.Cl
InChIInChI=1S/C17H27Br2NO.ClH/c1-7-21-15-12(8-13(18)9-14(15)19)10-20-17(5,6)11-16(2,3)4;/h8-9,20H,7,10-11H2,1-6H3;1H
InChIKeyFPEKLEOFQVYKLX-UHFFFAOYSA-N
MW457.68 g/mol
LogP6.34
Rot. Bonds6

About N-[(3,5-dibromo-2-ethoxyphenyl)methyl]-2,4,4-trimethylpentan-2-amine;hydrochloride

N-[(3,5-dibromo-2-ethoxyphenyl)methyl]-2,4,4-trimethylpentan-2-amine;hydrochloride (PubChem CID 17331469) has the molecular formula C17H28Br2ClNO and a molecular weight of 457.68 g/mol. Its IUPAC name is N-[(3,5-dibromo-2-ethoxyphenyl)methyl]-2,4,4-trimethylpentan-2-amine;hydrochloride.

Molecular Properties

Compound NameN-[(3,5-dibromo-2-ethoxyphenyl)methyl]-2,4,4-trimethylpentan-2-amine;hydrochloride
PubChem CID17331469
Molecular FormulaC17H28Br2ClNO
Molecular Weight457.68 g/mol
Exact Mass455.02
IUPAC NameN-[(3,5-dibromo-2-ethoxyphenyl)methyl]-2,4,4-trimethylpentan-2-amine;hydrochloride
SMILESCCOc1c(Br)cc(Br)cc1CNC(C)(C)CC(C)(C)C.Cl
InChIInChI=1S/C17H27Br2NO.ClH/c1-7-21-15-12(8-13(18)9-14(15)19)10-20-17(5,6)11-16(2,3)4;/h8-9,20H,7,10-11H2,1-6H3;1H
InChIKeyFPEKLEOFQVYKLX-UHFFFAOYSA-N
XLogP6.34
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.68
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(5-bromo-2-ethoxy-3-methoxyphenyl)methyl]-2,4,4-trimethylpentan-2-amine
CID 17158456
N-[(3-bromo-4,5-diethoxyphenyl)methyl]-2,4,4-trimethylpentan-2-amine
CID 4722948
1-(3,5-dibromo-2-ethoxyphenyl)-N-methylmethanamine
CID 4717481
N-[(3,5-dibromo-2-methoxyphenyl)methyl]-2-methylpropan-2-amine
CID 4715898
N-[(3,5-dibromo-2-ethoxyphenyl)methyl]-2,2-dimethylbutan-1-amine
CID 103460542
2-[(5-bromo-2-ethoxy-3-methoxyphenyl)methylamino]-2-methylpropan-1-ol
CID 17157134
2,6-dibromo-N-[(3,5-dibromo-2-ethoxyphenyl)methyl]aniline
CID 107597573
3-[(3,5-dibromo-2-methoxyphenyl)methylamino]-3-methylbutan-1-ol
CID 115655918
N-[(3,5-dibromo-2-ethoxyphenyl)methyl]-3,3,3-trifluoropropan-1-amine
CID 63226362
(2S)-1-[(3,5-dibromo-2-ethoxyphenyl)methylamino]propan-2-ol
CID 51432536
N-[(3,5-dibromo-2-ethoxyphenyl)methyl]-2-methylaniline
CID 43766092
N-[(3,5-dibromo-2-ethoxyphenyl)methyl]-2H-tetrazol-5-amine
CID 4725454

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dibromo-2-ethoxyphenyl)methyl]-2,4,4-trimethylpentan-2-amine;hydrochloride?
The IUPAC name of N-[(3,5-dibromo-2-ethoxyphenyl)methyl]-2,4,4-trimethylpentan-2-amine;hydrochloride (CID 17331469) is N-[(3,5-dibromo-2-ethoxyphenyl)methyl]-2,4,4-trimethylpentan-2-amine;hydrochloride.
What is the SMILES notation for N-[(3,5-dibromo-2-ethoxyphenyl)methyl]-2,4,4-trimethylpentan-2-amine;hydrochloride?
The canonical SMILES for N-[(3,5-dibromo-2-ethoxyphenyl)methyl]-2,4,4-trimethylpentan-2-amine;hydrochloride is CCOc1c(Br)cc(Br)cc1CNC(C)(C)CC(C)(C)C.Cl.
What is the InChIKey of N-[(3,5-dibromo-2-ethoxyphenyl)methyl]-2,4,4-trimethylpentan-2-amine;hydrochloride?
The InChIKey is FPEKLEOFQVYKLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27Br2NO.ClH/c1-7-21-15-12(8-13(18)9-14(15)19)10-20-17(5,6)11-16(2,3)4;/h8-9,20H,7,10-11H2,1-6H3;1H.
What are the key properties of N-[(3,5-dibromo-2-ethoxyphenyl)methyl]-2,4,4-trimethylpentan-2-amine;hydrochloride?
N-[(3,5-dibromo-2-ethoxyphenyl)methyl]-2,4,4-trimethylpentan-2-amine;hydrochloride has a molecular weight of 457.68 g/mol, XLogP of 6.34, 6 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]-2,4,4-trimethylpentan-2-amine;hydrochloride is sourced from PubChem (CID 17331469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).