(2S)-2-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]butan-1-ol

C21H29NO3 — CID 29186799

IUPAC(2S)-2-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]butan-1-ol
SMILESCCOc1cc(CN[C@@H](CC)CO)ccc1OCc1ccc(C)cc1
InChIInChI=1S/C21H29NO3/c1-4-19(14-23)22-13-18-10-11-20(21(12-18)24-5-2)25-15-17-8-6-16(3)7-9-17/h6-12,19,22-23H,4-5,13-15H2,1-3H3/t19-/m0/s1
InChIKeyBWADEMOGIIWRRO-IBGZPJMESA-N
MW343.47 g/mol
LogP3.83
Rot. Bonds10

About (2S)-2-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]butan-1-ol

(2S)-2-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]butan-1-ol (PubChem CID 29186799) has the molecular formula C21H29NO3 and a molecular weight of 343.47 g/mol. Its IUPAC name is (2S)-2-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]butan-1-ol.

Molecular Properties

Compound Name(2S)-2-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]butan-1-ol
PubChem CID29186799
Molecular FormulaC21H29NO3
Molecular Weight343.47 g/mol
Exact Mass343.21
IUPAC Name(2S)-2-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]butan-1-ol
SMILESCCOc1cc(CN[C@@H](CC)CO)ccc1OCc1ccc(C)cc1
InChIInChI=1S/C21H29NO3/c1-4-19(14-23)22-13-18-10-11-20(21(12-18)24-5-2)25-15-17-8-6-16(3)7-9-17/h6-12,19,22-23H,4-5,13-15H2,1-3H3/t19-/m0/s1
InChIKeyBWADEMOGIIWRRO-IBGZPJMESA-N
XLogP3.83
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]butan-1-ol with MolForge

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Related Compounds

2-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]butan-1-ol
CID 17054960
(2S)-2-[(3,4-diethoxyphenyl)methylamino]butan-1-ol
CID 40726397
2-[(3,4-diethoxyphenyl)methylamino]butan-1-ol
CID 4722284
(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-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylamino]butan-1-ol;hydrochloride
CID 17290191
2-[[2-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]butan-1-ol
CID 66533020
2-[(4-ethoxy-3-methoxyphenyl)methylamino]butan-1-ol;hydrochloride
CID 2987537
(2S)-2-[(3-ethoxy-4-prop-2-enoxyphenyl)methylamino]butan-1-ol
CID 7993249
(2S)-2-[[3-[(4-methylphenyl)methoxy]phenyl]methylamino]butan-1-ol
CID 40638934
1-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-N-methylmethanamine;hydrochloride
CID 6471417
2-[[3-ethoxy-2-[(4-methylphenyl)methoxy]phenyl]methylamino]butan-1-ol;hydrochloride
CID 17054714

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]butan-1-ol?
The IUPAC name of (2S)-2-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]butan-1-ol (CID 29186799) is (2S)-2-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]butan-1-ol.
What is the SMILES notation for (2S)-2-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]butan-1-ol?
The canonical SMILES for (2S)-2-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]butan-1-ol is CCOc1cc(CN[C@@H](CC)CO)ccc1OCc1ccc(C)cc1.
What is the InChIKey of (2S)-2-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]butan-1-ol?
The InChIKey is BWADEMOGIIWRRO-IBGZPJMESA-N. The full InChI is InChI=1S/C21H29NO3/c1-4-19(14-23)22-13-18-10-11-20(21(12-18)24-5-2)25-15-17-8-6-16(3)7-9-17/h6-12,19,22-23H,4-5,13-15H2,1-3H3/t19-/m0/s1.
What are the key properties of (2S)-2-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]butan-1-ol?
(2S)-2-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]butan-1-ol has a molecular weight of 343.47 g/mol, XLogP of 3.83, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]butan-1-ol is sourced from PubChem (CID 29186799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).