N-[(3-ethoxy-4-phenylmethoxyphenyl)methyl]butan-2-amine;hydrochloride

C20H28ClNO2 — CID 17291399

IUPACN-[(3-ethoxy-4-phenylmethoxyphenyl)methyl]butan-2-amine;hydrochloride
SMILESCCOc1cc(CNC(C)CC)ccc1OCc1ccccc1.Cl
InChIInChI=1S/C20H27NO2.ClH/c1-4-16(3)21-14-18-11-12-19(20(13-18)22-5-2)23-15-17-9-7-6-8-10-17;/h6-13,16,21H,4-5,14-15H2,1-3H3;1H
InChIKeyTUULTEUHBSOGCI-UHFFFAOYSA-N
MW349.90 g/mol
LogP4.97
Rot. Bonds9

About N-[(3-ethoxy-4-phenylmethoxyphenyl)methyl]butan-2-amine;hydrochloride

N-[(3-ethoxy-4-phenylmethoxyphenyl)methyl]butan-2-amine;hydrochloride (PubChem CID 17291399) has the molecular formula C20H28ClNO2 and a molecular weight of 349.90 g/mol. Its IUPAC name is N-[(3-ethoxy-4-phenylmethoxyphenyl)methyl]butan-2-amine;hydrochloride.

Molecular Properties

Compound NameN-[(3-ethoxy-4-phenylmethoxyphenyl)methyl]butan-2-amine;hydrochloride
PubChem CID17291399
Molecular FormulaC20H28ClNO2
Molecular Weight349.90 g/mol
Exact Mass349.18
IUPAC NameN-[(3-ethoxy-4-phenylmethoxyphenyl)methyl]butan-2-amine;hydrochloride
SMILESCCOc1cc(CNC(C)CC)ccc1OCc1ccccc1.Cl
InChIInChI=1S/C20H27NO2.ClH/c1-4-16(3)21-14-18-11-12-19(20(13-18)22-5-2)23-15-17-9-7-6-8-10-17;/h6-13,16,21H,4-5,14-15H2,1-3H3;1H
InChIKeyTUULTEUHBSOGCI-UHFFFAOYSA-N
XLogP4.97
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.90
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-N-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]butan-2-amine
CID 40726642
N-[(3-ethoxy-4-phenylmethoxyphenyl)methyl]-1-(4-methylpiperazin-1-yl)propan-2-amine
CID 119125069
(2R)-N-[(4-butoxy-3-ethoxyphenyl)methyl]butan-2-amine
CID 100555543
N-[(4-butoxy-3-ethoxyphenyl)methyl]butan-2-amine
CID 132649783
N-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]butan-2-amine;hydrochloride
CID 17291372
(2S)-N-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]butan-2-amine
CID 40726611
N-[[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]butan-2-amine;hydrochloride
CID 17293993
(2S)-N-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methyl]butan-2-amine
CID 40726644
1-(3-ethoxy-4-phenylmethoxyphenyl)-N-(pyridin-2-ylmethyl)methanamine;hydrochloride
CID 6459415
N-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-1-phenylbutan-1-amine;hydrochloride
CID 17156511
(1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-N-[(3-ethoxy-4-phenylmethoxyphenyl)methyl]ethanamine
CID 51941240
N-[(3-ethoxy-2-phenylmethoxyphenyl)methyl]butan-2-amine
CID 4717056

Frequently Asked Questions

What is the IUPAC name of N-[(3-ethoxy-4-phenylmethoxyphenyl)methyl]butan-2-amine;hydrochloride?
The IUPAC name of N-[(3-ethoxy-4-phenylmethoxyphenyl)methyl]butan-2-amine;hydrochloride (CID 17291399) is N-[(3-ethoxy-4-phenylmethoxyphenyl)methyl]butan-2-amine;hydrochloride.
What is the SMILES notation for N-[(3-ethoxy-4-phenylmethoxyphenyl)methyl]butan-2-amine;hydrochloride?
The canonical SMILES for N-[(3-ethoxy-4-phenylmethoxyphenyl)methyl]butan-2-amine;hydrochloride is CCOc1cc(CNC(C)CC)ccc1OCc1ccccc1.Cl.
What is the InChIKey of N-[(3-ethoxy-4-phenylmethoxyphenyl)methyl]butan-2-amine;hydrochloride?
The InChIKey is TUULTEUHBSOGCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO2.ClH/c1-4-16(3)21-14-18-11-12-19(20(13-18)22-5-2)23-15-17-9-7-6-8-10-17;/h6-13,16,21H,4-5,14-15H2,1-3H3;1H.
What are the key properties of N-[(3-ethoxy-4-phenylmethoxyphenyl)methyl]butan-2-amine;hydrochloride?
N-[(3-ethoxy-4-phenylmethoxyphenyl)methyl]butan-2-amine;hydrochloride has a molecular weight of 349.90 g/mol, XLogP of 4.97, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-ethoxy-4-phenylmethoxyphenyl)methyl]butan-2-amine;hydrochloride is sourced from PubChem (CID 17291399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).