N-[(3-bromo-4,5-diethoxyphenyl)methyl]-2,4,4-trimethylpentan-2-amine

C19H32BrNO2 — CID 4722948

IUPACN-[(3-bromo-4,5-diethoxyphenyl)methyl]-2,4,4-trimethylpentan-2-amine
SMILESCCOc1cc(CNC(C)(C)CC(C)(C)C)cc(Br)c1OCC
InChIInChI=1S/C19H32BrNO2/c1-8-22-16-11-14(10-15(20)17(16)23-9-2)12-21-19(6,7)13-18(3,4)5/h10-11,21H,8-9,12-13H2,1-7H3
InChIKeyDNGLSDYFIUAQDO-UHFFFAOYSA-N
MW386.37 g/mol
LogP5.55
Rot. Bonds8

About N-[(3-bromo-4,5-diethoxyphenyl)methyl]-2,4,4-trimethylpentan-2-amine

N-[(3-bromo-4,5-diethoxyphenyl)methyl]-2,4,4-trimethylpentan-2-amine (PubChem CID 4722948) has the molecular formula C19H32BrNO2 and a molecular weight of 386.37 g/mol. Its IUPAC name is N-[(3-bromo-4,5-diethoxyphenyl)methyl]-2,4,4-trimethylpentan-2-amine.

Molecular Properties

Compound NameN-[(3-bromo-4,5-diethoxyphenyl)methyl]-2,4,4-trimethylpentan-2-amine
PubChem CID4722948
Molecular FormulaC19H32BrNO2
Molecular Weight386.37 g/mol
Exact Mass385.16
IUPAC NameN-[(3-bromo-4,5-diethoxyphenyl)methyl]-2,4,4-trimethylpentan-2-amine
SMILESCCOc1cc(CNC(C)(C)CC(C)(C)C)cc(Br)c1OCC
InChIInChI=1S/C19H32BrNO2/c1-8-22-16-11-14(10-15(20)17(16)23-9-2)12-21-19(6,7)13-18(3,4)5/h10-11,21H,8-9,12-13H2,1-7H3
InChIKeyDNGLSDYFIUAQDO-UHFFFAOYSA-N
XLogP5.55
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.37
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3,5-dichloro-4-ethoxyphenyl)methyl]-2,4,4-trimethylpentan-2-amine
CID 17158474
N-[[3-bromo-4-(cyclopropylmethoxy)-5-ethoxyphenyl]methyl]-2-methylpropan-2-amine
CID 63062834
N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-2-methylpropan-2-amine;hydrochloride
CID 17156933
N-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-2-methylbutan-2-amine
CID 17210829
N-[(3,5-dibromo-2-ethoxyphenyl)methyl]-2,4,4-trimethylpentan-2-amine;hydrochloride
CID 17331469
N-[(3,4-diethoxyphenyl)methyl]-2,4,4-trimethylpentan-2-amine
CID 4722949
N-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]-2-methylpropan-2-amine;hydrochloride
CID 17295891
1-bromo-5-(bromomethyl)-2,3-diethoxybenzene
CID 43627282
2-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-2-methylpropan-1-ol;hydrochloride
CID 17289549
N-[(3-bromo-4,5-diethoxyphenyl)methyl]-2,4-dimethylaniline
CID 1210744
N-[(5-bromo-2-ethoxy-3-methoxyphenyl)methyl]-2,4,4-trimethylpentan-2-amine
CID 17158456
methyl 2-[(3,5-dibromo-4-ethoxyphenyl)methylamino]-2-methylpropanoate
CID 43787141

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4,5-diethoxyphenyl)methyl]-2,4,4-trimethylpentan-2-amine?
The IUPAC name of N-[(3-bromo-4,5-diethoxyphenyl)methyl]-2,4,4-trimethylpentan-2-amine (CID 4722948) is N-[(3-bromo-4,5-diethoxyphenyl)methyl]-2,4,4-trimethylpentan-2-amine.
What is the SMILES notation for N-[(3-bromo-4,5-diethoxyphenyl)methyl]-2,4,4-trimethylpentan-2-amine?
The canonical SMILES for N-[(3-bromo-4,5-diethoxyphenyl)methyl]-2,4,4-trimethylpentan-2-amine is CCOc1cc(CNC(C)(C)CC(C)(C)C)cc(Br)c1OCC.
What is the InChIKey of N-[(3-bromo-4,5-diethoxyphenyl)methyl]-2,4,4-trimethylpentan-2-amine?
The InChIKey is DNGLSDYFIUAQDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32BrNO2/c1-8-22-16-11-14(10-15(20)17(16)23-9-2)12-21-19(6,7)13-18(3,4)5/h10-11,21H,8-9,12-13H2,1-7H3.
What are the key properties of N-[(3-bromo-4,5-diethoxyphenyl)methyl]-2,4,4-trimethylpentan-2-amine?
N-[(3-bromo-4,5-diethoxyphenyl)methyl]-2,4,4-trimethylpentan-2-amine has a molecular weight of 386.37 g/mol, XLogP of 5.55, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-4,5-diethoxyphenyl)methyl]-2,4,4-trimethylpentan-2-amine is sourced from PubChem (CID 4722948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).