2-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylamino]butan-1-ol;hydrochloride

C20H27Cl2NO3 — CID 17290191

IUPAC2-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylamino]butan-1-ol;hydrochloride
SMILESCCOc1cc(CNC(CC)CO)ccc1OCc1ccc(Cl)cc1.Cl
InChIInChI=1S/C20H26ClNO3.ClH/c1-3-18(13-23)22-12-16-7-10-19(20(11-16)24-4-2)25-14-15-5-8-17(21)9-6-15;/h5-11,18,22-23H,3-4,12-14H2,1-2H3;1H
InChIKeyLLIVPTNXRPNFCU-UHFFFAOYSA-N
MW400.35 g/mol
LogP4.60
Rot. Bonds10

About 2-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylamino]butan-1-ol;hydrochloride

2-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylamino]butan-1-ol;hydrochloride (PubChem CID 17290191) has the molecular formula C20H27Cl2NO3 and a molecular weight of 400.35 g/mol. Its IUPAC name is 2-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylamino]butan-1-ol;hydrochloride.

Molecular Properties

Compound Name2-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylamino]butan-1-ol;hydrochloride
PubChem CID17290191
Molecular FormulaC20H27Cl2NO3
Molecular Weight400.35 g/mol
Exact Mass399.14
IUPAC Name2-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylamino]butan-1-ol;hydrochloride
SMILESCCOc1cc(CNC(CC)CO)ccc1OCc1ccc(Cl)cc1.Cl
InChIInChI=1S/C20H26ClNO3.ClH/c1-3-18(13-23)22-12-16-7-10-19(20(11-16)24-4-2)25-14-15-5-8-17(21)9-6-15;/h5-11,18,22-23H,3-4,12-14H2,1-2H3;1H
InChIKeyLLIVPTNXRPNFCU-UHFFFAOYSA-N
XLogP4.60
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.35
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylamino]butan-1-ol
CID 40726401
2-[(3,4-diethoxyphenyl)methylamino]butan-1-ol;hydrochloride
CID 17292093
2-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]butan-1-ol
CID 17054960
(2S)-2-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]butan-1-ol
CID 29186799
(2S)-2-[(3,4-diethoxyphenyl)methylamino]butan-1-ol
CID 40726397
2-[(3,4-diethoxyphenyl)methylamino]butan-1-ol
CID 4722284
(2S)-N-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]butan-2-amine
CID 40726642
2-[(4-ethoxy-3-methoxyphenyl)methylamino]butan-1-ol;hydrochloride
CID 2987537
(2R)-2-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]butan-1-ol
CID 27236206
2-[[3-[(4-chlorophenyl)methoxy]phenyl]methylamino]butan-1-ol;hydrochloride
CID 17290202
(2S)-2-[(3-ethoxy-4-prop-2-enoxyphenyl)methylamino]butan-1-ol
CID 7993249
2-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylamino]butan-1-ol
CID 4719355

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylamino]butan-1-ol;hydrochloride?
The IUPAC name of 2-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylamino]butan-1-ol;hydrochloride (CID 17290191) is 2-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylamino]butan-1-ol;hydrochloride.
What is the SMILES notation for 2-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylamino]butan-1-ol;hydrochloride?
The canonical SMILES for 2-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylamino]butan-1-ol;hydrochloride is CCOc1cc(CNC(CC)CO)ccc1OCc1ccc(Cl)cc1.Cl.
What is the InChIKey of 2-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylamino]butan-1-ol;hydrochloride?
The InChIKey is LLIVPTNXRPNFCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClNO3.ClH/c1-3-18(13-23)22-12-16-7-10-19(20(11-16)24-4-2)25-14-15-5-8-17(21)9-6-15;/h5-11,18,22-23H,3-4,12-14H2,1-2H3;1H.
What are the key properties of 2-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylamino]butan-1-ol;hydrochloride?
2-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylamino]butan-1-ol;hydrochloride has a molecular weight of 400.35 g/mol, XLogP of 4.60, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylamino]butan-1-ol;hydrochloride is sourced from PubChem (CID 17290191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).