N-[(3,5-dichloro-4-ethoxyphenyl)methyl]-2,4,4-trimethylpentan-2-amine

C17H27Cl2NO — CID 17158474

IUPACN-[(3,5-dichloro-4-ethoxyphenyl)methyl]-2,4,4-trimethylpentan-2-amine
SMILESCCOc1c(Cl)cc(CNC(C)(C)CC(C)(C)C)cc1Cl
InChIInChI=1S/C17H27Cl2NO/c1-7-21-15-13(18)8-12(9-14(15)19)10-20-17(5,6)11-16(2,3)4/h8-9,20H,7,10-11H2,1-6H3
InChIKeyZCFJFMWHGGUYGF-UHFFFAOYSA-N
MW332.32 g/mol
LogP5.70
Rot. Bonds6

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

N-[(3,5-dichloro-4-ethoxyphenyl)methyl]-2,4,4-trimethylpentan-2-amine (PubChem CID 17158474) has the molecular formula C17H27Cl2NO and a molecular weight of 332.32 g/mol. Its IUPAC name is N-[(3,5-dichloro-4-ethoxyphenyl)methyl]-2,4,4-trimethylpentan-2-amine.

Molecular Properties

Compound NameN-[(3,5-dichloro-4-ethoxyphenyl)methyl]-2,4,4-trimethylpentan-2-amine
PubChem CID17158474
Molecular FormulaC17H27Cl2NO
Molecular Weight332.32 g/mol
Exact Mass331.15
IUPAC NameN-[(3,5-dichloro-4-ethoxyphenyl)methyl]-2,4,4-trimethylpentan-2-amine
SMILESCCOc1c(Cl)cc(CNC(C)(C)CC(C)(C)C)cc1Cl
InChIInChI=1S/C17H27Cl2NO/c1-7-21-15-13(18)8-12(9-14(15)19)10-20-17(5,6)11-16(2,3)4/h8-9,20H,7,10-11H2,1-6H3
InChIKeyZCFJFMWHGGUYGF-UHFFFAOYSA-N
XLogP5.70
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.32
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(3,5-dichloro-4-ethoxyphenyl)methyl]-2-methylpropan-2-amine
CID 17155612
N-[(3-chloro-4-ethoxyphenyl)methyl]-2,4,4-trimethylpentan-2-amine;hydrochloride
CID 17158461
N-[(3-bromo-4,5-diethoxyphenyl)methyl]-2,4,4-trimethylpentan-2-amine
CID 4722948
N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-2-methylpropan-2-amine
CID 4717186
N-[(3-chloro-5-ethoxy-4-propoxyphenyl)methyl]-2-methylbutan-2-amine
CID 29226721
N-[(3,4-diethoxyphenyl)methyl]-2,4,4-trimethylpentan-2-amine
CID 4722949
N-[(2-chloro-5-ethoxy-4-propoxyphenyl)methyl]-2,4,4-trimethylpentan-2-amine
CID 66532227
N-[(3,5-dichloro-4-phenylmethoxyphenyl)methyl]-2-methylbutan-2-amine;hydrochloride
CID 17211012
2-[2-chloro-6-ethoxy-4-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]phenoxy]acetamide
CID 964295
N-[(3,5-dichloro-4-ethoxyphenyl)methyl]propan-2-amine;hydrochloride
CID 17156809
N-[(3,5-dibromo-2-ethoxyphenyl)methyl]-2,4,4-trimethylpentan-2-amine;hydrochloride
CID 17331469
N-[(3,5-dichloro-2-methoxyphenyl)methyl]-2,4,4-trimethylpentan-2-amine
CID 4722977

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dichloro-4-ethoxyphenyl)methyl]-2,4,4-trimethylpentan-2-amine?
The IUPAC name of N-[(3,5-dichloro-4-ethoxyphenyl)methyl]-2,4,4-trimethylpentan-2-amine (CID 17158474) is N-[(3,5-dichloro-4-ethoxyphenyl)methyl]-2,4,4-trimethylpentan-2-amine.
What is the SMILES notation for N-[(3,5-dichloro-4-ethoxyphenyl)methyl]-2,4,4-trimethylpentan-2-amine?
The canonical SMILES for N-[(3,5-dichloro-4-ethoxyphenyl)methyl]-2,4,4-trimethylpentan-2-amine is CCOc1c(Cl)cc(CNC(C)(C)CC(C)(C)C)cc1Cl.
What is the InChIKey of N-[(3,5-dichloro-4-ethoxyphenyl)methyl]-2,4,4-trimethylpentan-2-amine?
The InChIKey is ZCFJFMWHGGUYGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27Cl2NO/c1-7-21-15-13(18)8-12(9-14(15)19)10-20-17(5,6)11-16(2,3)4/h8-9,20H,7,10-11H2,1-6H3.
What are the key properties of N-[(3,5-dichloro-4-ethoxyphenyl)methyl]-2,4,4-trimethylpentan-2-amine?
N-[(3,5-dichloro-4-ethoxyphenyl)methyl]-2,4,4-trimethylpentan-2-amine has a molecular weight of 332.32 g/mol, XLogP of 5.70, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dichloro-4-ethoxyphenyl)methyl]-2,4,4-trimethylpentan-2-amine is sourced from PubChem (CID 17158474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).