N-[(2-chloro-5-ethoxy-4-propoxyphenyl)methyl]-2,4,4-trimethylpentan-2-amine

C20H34ClNO2 — CID 66532227

IUPACN-[(2-chloro-5-ethoxy-4-propoxyphenyl)methyl]-2,4,4-trimethylpentan-2-amine
SMILESCCCOc1cc(Cl)c(CNC(C)(C)CC(C)(C)C)cc1OCC
InChIInChI=1S/C20H34ClNO2/c1-8-10-24-18-12-16(21)15(11-17(18)23-9-2)13-22-20(6,7)14-19(3,4)5/h11-12,22H,8-10,13-14H2,1-7H3
InChIKeyGXENBKCTJCLOHX-UHFFFAOYSA-N
MW355.95 g/mol
LogP5.83
Rot. Bonds9

About N-[(2-chloro-5-ethoxy-4-propoxyphenyl)methyl]-2,4,4-trimethylpentan-2-amine

N-[(2-chloro-5-ethoxy-4-propoxyphenyl)methyl]-2,4,4-trimethylpentan-2-amine (PubChem CID 66532227) has the molecular formula C20H34ClNO2 and a molecular weight of 355.95 g/mol. Its IUPAC name is N-[(2-chloro-5-ethoxy-4-propoxyphenyl)methyl]-2,4,4-trimethylpentan-2-amine.

Molecular Properties

Compound NameN-[(2-chloro-5-ethoxy-4-propoxyphenyl)methyl]-2,4,4-trimethylpentan-2-amine
PubChem CID66532227
Molecular FormulaC20H34ClNO2
Molecular Weight355.95 g/mol
Exact Mass355.23
IUPAC NameN-[(2-chloro-5-ethoxy-4-propoxyphenyl)methyl]-2,4,4-trimethylpentan-2-amine
SMILESCCCOc1cc(Cl)c(CNC(C)(C)CC(C)(C)C)cc1OCC
InChIInChI=1S/C20H34ClNO2/c1-8-10-24-18-12-16(21)15(11-17(18)23-9-2)13-22-20(6,7)14-19(3,4)5/h11-12,22H,8-10,13-14H2,1-7H3
InChIKeyGXENBKCTJCLOHX-UHFFFAOYSA-N
XLogP5.83
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.95
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2-chloro-5-ethoxy-4-propoxyphenyl)methyl]cycloheptanamine
CID 66532216
2-[(2-chloro-5-ethoxy-4-propoxyphenyl)methylamino]acetic acid
CID 66532195
N-[[2-chloro-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-methylbutan-2-amine
CID 66531646
2-[(2-chloro-5-ethoxy-4-propoxyphenyl)methylamino]butan-1-ol
CID 66532313
2-[2-[(2-chloro-5-ethoxy-4-propoxyphenyl)methylamino]ethoxy]ethanol
CID 66532270
N-[(3,5-dichloro-4-ethoxyphenyl)methyl]-2,4,4-trimethylpentan-2-amine
CID 17158474
N-[(3-chloro-4-ethoxyphenyl)methyl]-2,4,4-trimethylpentan-2-amine;hydrochloride
CID 17158461
N-[(2-chloro-5-ethoxy-4-propoxyphenyl)methyl]-4-morpholin-4-ylaniline
CID 66542122
N-[(2-ethoxyphenyl)methyl]-2,4,4-trimethylpentan-2-amine
CID 2242368
N-[(3,4-diethoxyphenyl)methyl]-2,4,4-trimethylpentan-2-amine
CID 4722949
N-[[2-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-2,4,4-trimethylpentan-2-amine
CID 17212690
N-[(2-chloro-4,5-diethoxyphenyl)methyl]aniline
CID 66541803

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-5-ethoxy-4-propoxyphenyl)methyl]-2,4,4-trimethylpentan-2-amine?
The IUPAC name of N-[(2-chloro-5-ethoxy-4-propoxyphenyl)methyl]-2,4,4-trimethylpentan-2-amine (CID 66532227) is N-[(2-chloro-5-ethoxy-4-propoxyphenyl)methyl]-2,4,4-trimethylpentan-2-amine.
What is the SMILES notation for N-[(2-chloro-5-ethoxy-4-propoxyphenyl)methyl]-2,4,4-trimethylpentan-2-amine?
The canonical SMILES for N-[(2-chloro-5-ethoxy-4-propoxyphenyl)methyl]-2,4,4-trimethylpentan-2-amine is CCCOc1cc(Cl)c(CNC(C)(C)CC(C)(C)C)cc1OCC.
What is the InChIKey of N-[(2-chloro-5-ethoxy-4-propoxyphenyl)methyl]-2,4,4-trimethylpentan-2-amine?
The InChIKey is GXENBKCTJCLOHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34ClNO2/c1-8-10-24-18-12-16(21)15(11-17(18)23-9-2)13-22-20(6,7)14-19(3,4)5/h11-12,22H,8-10,13-14H2,1-7H3.
What are the key properties of N-[(2-chloro-5-ethoxy-4-propoxyphenyl)methyl]-2,4,4-trimethylpentan-2-amine?
N-[(2-chloro-5-ethoxy-4-propoxyphenyl)methyl]-2,4,4-trimethylpentan-2-amine has a molecular weight of 355.95 g/mol, XLogP of 5.83, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-5-ethoxy-4-propoxyphenyl)methyl]-2,4,4-trimethylpentan-2-amine is sourced from PubChem (CID 66532227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).