(2R)-N-[[3-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]butan-2-amine

C20H24Cl2FNO2 — CID 51995054

IUPAC(2R)-N-[[3-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]butan-2-amine
SMILESCCOc1cc(CN[C@H](C)CC)cc(Cl)c1OCc1c(F)cccc1Cl
InChIInChI=1S/C20H24Cl2FNO2/c1-4-13(3)24-11-14-9-17(22)20(19(10-14)25-5-2)26-12-15-16(21)7-6-8-18(15)23/h6-10,13,24H,4-5,11-12H2,1-3H3/t13-/m1/s1
InChIKeyYUSRHUSVIGMPIB-CYBMUJFWSA-N
MW400.32 g/mol
LogP6.00
Rot. Bonds9

About (2R)-N-[[3-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]butan-2-amine

(2R)-N-[[3-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]butan-2-amine (PubChem CID 51995054) has the molecular formula C20H24Cl2FNO2 and a molecular weight of 400.32 g/mol. Its IUPAC name is (2R)-N-[[3-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]butan-2-amine.

Molecular Properties

Compound Name(2R)-N-[[3-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]butan-2-amine
PubChem CID51995054
Molecular FormulaC20H24Cl2FNO2
Molecular Weight400.32 g/mol
Exact Mass399.12
IUPAC Name(2R)-N-[[3-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]butan-2-amine
SMILESCCOc1cc(CN[C@H](C)CC)cc(Cl)c1OCc1c(F)cccc1Cl
InChIInChI=1S/C20H24Cl2FNO2/c1-4-13(3)24-11-14-9-17(22)20(19(10-14)25-5-2)26-12-15-16(21)7-6-8-18(15)23/h6-10,13,24H,4-5,11-12H2,1-3H3/t13-/m1/s1
InChIKeyYUSRHUSVIGMPIB-CYBMUJFWSA-N
XLogP6.00
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.32
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2R)-N-[[3-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]butan-2-amine with MolForge

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Related Compounds

2-[[3-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-3-methylbutanoic acid
CID 66528680
N-[[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]butan-2-amine
CID 4717107
(2S)-N-[(3-chloro-4,5-diethoxyphenyl)methyl]butan-2-amine
CID 40726533
(2R)-N-[[3-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-4-phenylbutan-2-amine
CID 51995669
2-[[3-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-4-methylsulfanylbutanoic acid
CID 66528700
(2S)-2-[[3-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]butan-1-ol
CID 51994496
N-[[3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]butan-2-amine;hydrochloride
CID 17055470
(2S)-N-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]butan-2-amine
CID 40726527
N-[[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-4-phenylbutan-2-amine
CID 17211211
N-[[3-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-pyridin-2-yloxypropan-1-amine
CID 66526688
(2R)-N-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-ethoxyphenyl]methyl]-4-phenylbutan-2-amine
CID 51992816
(2S)-N-[[3-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]butan-2-amine
CID 51991371

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[[3-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]butan-2-amine?
The IUPAC name of (2R)-N-[[3-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]butan-2-amine (CID 51995054) is (2R)-N-[[3-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]butan-2-amine.
What is the SMILES notation for (2R)-N-[[3-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]butan-2-amine?
The canonical SMILES for (2R)-N-[[3-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]butan-2-amine is CCOc1cc(CN[C@H](C)CC)cc(Cl)c1OCc1c(F)cccc1Cl.
What is the InChIKey of (2R)-N-[[3-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]butan-2-amine?
The InChIKey is YUSRHUSVIGMPIB-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H24Cl2FNO2/c1-4-13(3)24-11-14-9-17(22)20(19(10-14)25-5-2)26-12-15-16(21)7-6-8-18(15)23/h6-10,13,24H,4-5,11-12H2,1-3H3/t13-/m1/s1.
What are the key properties of (2R)-N-[[3-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]butan-2-amine?
(2R)-N-[[3-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]butan-2-amine has a molecular weight of 400.32 g/mol, XLogP of 6.00, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[[3-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]butan-2-amine is sourced from PubChem (CID 51995054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).