(1R)-1-(3-ethoxy-4-phenylmethoxyphenyl)-3-methylbutan-1-amine;hydrochloride

C20H28ClNO2 — CID 171210418

IUPAC(1R)-1-(3-ethoxy-4-phenylmethoxyphenyl)-3-methylbutan-1-amine;hydrochloride
SMILESCCOc1cc([C@H](N)CC(C)C)ccc1OCc1ccccc1.Cl
InChIInChI=1S/C20H27NO2.ClH/c1-4-22-20-13-17(18(21)12-15(2)3)10-11-19(20)23-14-16-8-6-5-7-9-16;/h5-11,13,15,18H,4,12,14,21H2,1-3H3;1H/t18-;/m1./s1
InChIKeyPNKAVXICDDYVIO-GMUIIQOCSA-N
MW349.90 g/mol
LogP5.13
Rot. Bonds8

About (1R)-1-(3-ethoxy-4-phenylmethoxyphenyl)-3-methylbutan-1-amine;hydrochloride

(1R)-1-(3-ethoxy-4-phenylmethoxyphenyl)-3-methylbutan-1-amine;hydrochloride (PubChem CID 171210418) has the molecular formula C20H28ClNO2 and a molecular weight of 349.90 g/mol. Its IUPAC name is (1R)-1-(3-ethoxy-4-phenylmethoxyphenyl)-3-methylbutan-1-amine;hydrochloride.

Molecular Properties

Compound Name(1R)-1-(3-ethoxy-4-phenylmethoxyphenyl)-3-methylbutan-1-amine;hydrochloride
PubChem CID171210418
Molecular FormulaC20H28ClNO2
Molecular Weight349.90 g/mol
Exact Mass349.18
IUPAC Name(1R)-1-(3-ethoxy-4-phenylmethoxyphenyl)-3-methylbutan-1-amine;hydrochloride
SMILESCCOc1cc([C@H](N)CC(C)C)ccc1OCc1ccccc1.Cl
InChIInChI=1S/C20H27NO2.ClH/c1-4-22-20-13-17(18(21)12-15(2)3)10-11-19(20)23-14-16-8-6-5-7-9-16;/h5-11,13,15,18H,4,12,14,21H2,1-3H3;1H/t18-;/m1./s1
InChIKeyPNKAVXICDDYVIO-GMUIIQOCSA-N
XLogP5.13
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.90
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1S)-1-(3-ethoxy-4-phenylmethoxyphenyl)-3-methylbutan-1-amine
CID 171230019
(1R)-1-(3-ethoxy-4-phenylmethoxyphenyl)propan-1-amine;hydrochloride
CID 171210406
(1S)-1-(3-ethoxy-4-phenylmethoxyphenyl)-3,3-difluoropropan-1-amine
CID 171313199
(1S)-1-(3-methoxy-4-phenylmethoxyphenyl)-3-methylbutan-1-amine
CID 171234157
(1S)-1-(3-ethoxy-4-phenylmethoxyphenyl)pentan-1-amine;hydrochloride
CID 171230016
(2S)-2-amino-2-(3-ethoxy-4-phenylmethoxyphenyl)ethanol
CID 66515702
(4S)-4-amino-4-(3-ethoxy-4-phenylmethoxyphenyl)butan-1-ol;hydrochloride
CID 171230057
(1R)-1-(3-ethoxy-4-phenylmethoxyphenyl)but-3-en-1-amine;hydrochloride
CID 171210412
(1S)-1-(3-ethoxy-4-phenylmethoxyphenyl)butane-1,4-diamine
CID 171230001
(1S,2R)-1-amino-1-(3-ethoxy-4-phenylmethoxyphenyl)propan-2-ol;hydrochloride
CID 171269893
3-amino-3-(3-ethoxy-4-phenylmethoxyphenyl)propanoic acid
CID 16642004
(3S)-3-amino-3-(3-ethoxy-4-phenylmethoxyphenyl)propan-1-ol
CID 171230054

Frequently Asked Questions

What is the IUPAC name of (1R)-1-(3-ethoxy-4-phenylmethoxyphenyl)-3-methylbutan-1-amine;hydrochloride?
The IUPAC name of (1R)-1-(3-ethoxy-4-phenylmethoxyphenyl)-3-methylbutan-1-amine;hydrochloride (CID 171210418) is (1R)-1-(3-ethoxy-4-phenylmethoxyphenyl)-3-methylbutan-1-amine;hydrochloride.
What is the SMILES notation for (1R)-1-(3-ethoxy-4-phenylmethoxyphenyl)-3-methylbutan-1-amine;hydrochloride?
The canonical SMILES for (1R)-1-(3-ethoxy-4-phenylmethoxyphenyl)-3-methylbutan-1-amine;hydrochloride is CCOc1cc([C@H](N)CC(C)C)ccc1OCc1ccccc1.Cl.
What is the InChIKey of (1R)-1-(3-ethoxy-4-phenylmethoxyphenyl)-3-methylbutan-1-amine;hydrochloride?
The InChIKey is PNKAVXICDDYVIO-GMUIIQOCSA-N. The full InChI is InChI=1S/C20H27NO2.ClH/c1-4-22-20-13-17(18(21)12-15(2)3)10-11-19(20)23-14-16-8-6-5-7-9-16;/h5-11,13,15,18H,4,12,14,21H2,1-3H3;1H/t18-;/m1./s1.
What are the key properties of (1R)-1-(3-ethoxy-4-phenylmethoxyphenyl)-3-methylbutan-1-amine;hydrochloride?
(1R)-1-(3-ethoxy-4-phenylmethoxyphenyl)-3-methylbutan-1-amine;hydrochloride has a molecular weight of 349.90 g/mol, XLogP of 5.13, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(3-ethoxy-4-phenylmethoxyphenyl)-3-methylbutan-1-amine;hydrochloride is sourced from PubChem (CID 171210418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).