N-[[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]butan-2-amine

C20H25ClFNO2 — CID 4717107

IUPACN-[[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]butan-2-amine
SMILESCCOc1cc(CNC(C)CC)cc(Cl)c1OCc1ccccc1F
InChIInChI=1S/C20H25ClFNO2/c1-4-14(3)23-12-15-10-17(21)20(19(11-15)24-5-2)25-13-16-8-6-7-9-18(16)22/h6-11,14,23H,4-5,12-13H2,1-3H3
InChIKeyLEJLVUZIGWXUDS-UHFFFAOYSA-N
MW365.88 g/mol
LogP5.34
Rot. Bonds9

About N-[[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]butan-2-amine

N-[[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]butan-2-amine (PubChem CID 4717107) has the molecular formula C20H25ClFNO2 and a molecular weight of 365.88 g/mol. Its IUPAC name is N-[[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]butan-2-amine.

Molecular Properties

Compound NameN-[[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]butan-2-amine
PubChem CID4717107
Molecular FormulaC20H25ClFNO2
Molecular Weight365.88 g/mol
Exact Mass365.16
IUPAC NameN-[[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]butan-2-amine
SMILESCCOc1cc(CNC(C)CC)cc(Cl)c1OCc1ccccc1F
InChIInChI=1S/C20H25ClFNO2/c1-4-14(3)23-12-15-10-17(21)20(19(11-15)24-5-2)25-13-16-8-6-7-9-18(16)22/h6-11,14,23H,4-5,12-13H2,1-3H3
InChIKeyLEJLVUZIGWXUDS-UHFFFAOYSA-N
XLogP5.34
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.88
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-4-phenylbutan-2-amine
CID 17211211
(2R)-N-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]butan-2-amine
CID 40726029
(2R)-2-[[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]butan-1-ol
CID 40726832
(2R)-N-[[3-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]butan-2-amine
CID 51995054
(2S)-N-[(3-chloro-4,5-diethoxyphenyl)methyl]butan-2-amine
CID 40726533
2-[[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]-4-methylpentanoic acid
CID 66527655
N-[[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-2-(2-fluorophenyl)ethanamine
CID 4718662
N-[[3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]butan-2-amine;hydrochloride
CID 17055470
2-[[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]-2-methylpropan-1-ol
CID 4715486
(2S)-N-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]butan-2-amine
CID 40726527
N',N'-dibutyl-N-[[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]propane-1,3-diamine
CID 17214596
4-[[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]-3-methylbenzoic acid
CID 17059463

Frequently Asked Questions

What is the IUPAC name of N-[[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]butan-2-amine?
The IUPAC name of N-[[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]butan-2-amine (CID 4717107) is N-[[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]butan-2-amine.
What is the SMILES notation for N-[[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]butan-2-amine?
The canonical SMILES for N-[[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]butan-2-amine is CCOc1cc(CNC(C)CC)cc(Cl)c1OCc1ccccc1F.
What is the InChIKey of N-[[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]butan-2-amine?
The InChIKey is LEJLVUZIGWXUDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClFNO2/c1-4-14(3)23-12-15-10-17(21)20(19(11-15)24-5-2)25-13-16-8-6-7-9-18(16)22/h6-11,14,23H,4-5,12-13H2,1-3H3.
What are the key properties of N-[[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]butan-2-amine?
N-[[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]butan-2-amine has a molecular weight of 365.88 g/mol, XLogP of 5.34, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]butan-2-amine is sourced from PubChem (CID 4717107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).