(2S)-N-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methyl]butan-2-amine

C20H25Cl2NO2 — CID 40726644

IUPAC(2S)-N-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methyl]butan-2-amine
SMILESCCOc1cc(CN[C@@H](C)CC)ccc1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C20H25Cl2NO2/c1-4-14(3)23-12-15-6-9-19(20(10-15)24-5-2)25-13-16-7-8-17(21)11-18(16)22/h6-11,14,23H,4-5,12-13H2,1-3H3/t14-/m0/s1
InChIKeyZTIKFKUCXGWPJT-AWEZNQCLSA-N
MW382.33 g/mol
LogP5.86
Rot. Bonds9

About (2S)-N-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methyl]butan-2-amine

(2S)-N-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methyl]butan-2-amine (PubChem CID 40726644) has the molecular formula C20H25Cl2NO2 and a molecular weight of 382.33 g/mol. Its IUPAC name is (2S)-N-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methyl]butan-2-amine.

Molecular Properties

Compound Name(2S)-N-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methyl]butan-2-amine
PubChem CID40726644
Molecular FormulaC20H25Cl2NO2
Molecular Weight382.33 g/mol
Exact Mass381.13
IUPAC Name(2S)-N-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methyl]butan-2-amine
SMILESCCOc1cc(CN[C@@H](C)CC)ccc1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C20H25Cl2NO2/c1-4-14(3)23-12-15-6-9-19(20(10-15)24-5-2)25-13-16-7-8-17(21)11-18(16)22/h6-11,14,23H,4-5,12-13H2,1-3H3/t14-/m0/s1
InChIKeyZTIKFKUCXGWPJT-AWEZNQCLSA-N
XLogP5.86
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.33
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S)-N-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methyl]butan-2-amine with MolForge

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Related Compounds

(2S)-N-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]butan-2-amine
CID 40726642
N-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]butan-2-amine
CID 66532650
(2R)-1-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylamino]propan-2-ol
CID 51432621
N-[[5-chloro-2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]butan-2-amine;hydrochloride
CID 17291448
1-[[4-(bromomethyl)-2-ethoxyphenoxy]methyl]-2,4-dichlorobenzene
CID 43324659
(2R)-N-[[3-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]butan-2-amine
CID 40726182
2-(4-chlorophenyl)-N-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methyl]ethanamine;hydrochloride
CID 17208457
N-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methyl]cyclohexanamine
CID 4721498
N-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methyl]pentan-1-amine;hydrochloride
CID 17290984
N-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methyl]heptan-1-amine
CID 4716899
N-[(3-ethoxy-4-phenylmethoxyphenyl)methyl]butan-2-amine;hydrochloride
CID 17291399
N-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]butan-2-amine;hydrochloride
CID 17291372

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methyl]butan-2-amine?
The IUPAC name of (2S)-N-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methyl]butan-2-amine (CID 40726644) is (2S)-N-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methyl]butan-2-amine.
What is the SMILES notation for (2S)-N-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methyl]butan-2-amine?
The canonical SMILES for (2S)-N-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methyl]butan-2-amine is CCOc1cc(CN[C@@H](C)CC)ccc1OCc1ccc(Cl)cc1Cl.
What is the InChIKey of (2S)-N-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methyl]butan-2-amine?
The InChIKey is ZTIKFKUCXGWPJT-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H25Cl2NO2/c1-4-14(3)23-12-15-6-9-19(20(10-15)24-5-2)25-13-16-7-8-17(21)11-18(16)22/h6-11,14,23H,4-5,12-13H2,1-3H3/t14-/m0/s1.
What are the key properties of (2S)-N-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methyl]butan-2-amine?
(2S)-N-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methyl]butan-2-amine has a molecular weight of 382.33 g/mol, XLogP of 5.86, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methyl]butan-2-amine is sourced from PubChem (CID 40726644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).