N-[(3-ethoxy-4-prop-2-enoxyphenyl)methyl]-1-phenylbutan-1-amine;hydrochloride

C22H30ClNO2 — CID 17156010

IUPACN-[(3-ethoxy-4-prop-2-enoxyphenyl)methyl]-1-phenylbutan-1-amine;hydrochloride
SMILESC=CCOc1ccc(CNC(CCC)c2ccccc2)cc1OCC.Cl
InChIInChI=1S/C22H29NO2.ClH/c1-4-10-20(19-11-8-7-9-12-19)23-17-18-13-14-21(25-15-5-2)22(16-18)24-6-3;/h5,7-9,11-14,16,20,23H,2,4,6,10,15,17H2,1,3H3;1H
InChIKeyLDQBXPQBLGTCQX-UHFFFAOYSA-N
MW375.94 g/mol
LogP5.70
Rot. Bonds11

About N-[(3-ethoxy-4-prop-2-enoxyphenyl)methyl]-1-phenylbutan-1-amine;hydrochloride

N-[(3-ethoxy-4-prop-2-enoxyphenyl)methyl]-1-phenylbutan-1-amine;hydrochloride (PubChem CID 17156010) has the molecular formula C22H30ClNO2 and a molecular weight of 375.94 g/mol. Its IUPAC name is N-[(3-ethoxy-4-prop-2-enoxyphenyl)methyl]-1-phenylbutan-1-amine;hydrochloride.

Molecular Properties

Compound NameN-[(3-ethoxy-4-prop-2-enoxyphenyl)methyl]-1-phenylbutan-1-amine;hydrochloride
PubChem CID17156010
Molecular FormulaC22H30ClNO2
Molecular Weight375.94 g/mol
Exact Mass375.20
IUPAC NameN-[(3-ethoxy-4-prop-2-enoxyphenyl)methyl]-1-phenylbutan-1-amine;hydrochloride
SMILESC=CCOc1ccc(CNC(CCC)c2ccccc2)cc1OCC.Cl
InChIInChI=1S/C22H29NO2.ClH/c1-4-10-20(19-11-8-7-9-12-19)23-17-18-13-14-21(25-15-5-2)22(16-18)24-6-3;/h5,7-9,11-14,16,20,23H,2,4,6,10,15,17H2,1,3H3;1H
InChIKeyLDQBXPQBLGTCQX-UHFFFAOYSA-N
XLogP5.70
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.94
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-1-phenylbutan-1-amine;hydrochloride
CID 17156511
1-phenyl-N-[(4-prop-2-enoxyphenyl)methyl]butan-1-amine
CID 17156015
N-tert-butyl-2-[2-ethoxy-4-[(1-phenylbutylamino)methyl]phenoxy]acetamide;hydrochloride
CID 17156002
N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-1-phenylbutan-1-amine
CID 17155694
N-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]-1-phenylbutan-1-amine
CID 17156385
N-[(3-bromo-4,5-diethoxyphenyl)methyl]-1-phenylbutan-1-amine;hydrochloride
CID 17156065
(2S)-2-[(3-ethoxy-4-prop-2-enoxyphenyl)methylamino]butan-1-ol
CID 7993249
N-[(3-ethoxy-4-prop-2-enoxyphenyl)methyl]butan-1-amine;hydrochloride
CID 2959787
benzyl-[(3-ethoxy-4-prop-2-enoxyphenyl)methyl]azanium
CID 7951691
2-ethoxy-4-[[[(1R)-2-hydroxy-1-phenylethyl]amino]methyl]phenol
CID 107862653
N-[(3-ethoxy-4-methoxyphenyl)methyl]-N',N'-dimethyl-1-phenylethane-1,2-diamine
CID 78823901
N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1-phenylbutan-1-amine;hydrochloride
CID 17156057

Frequently Asked Questions

What is the IUPAC name of N-[(3-ethoxy-4-prop-2-enoxyphenyl)methyl]-1-phenylbutan-1-amine;hydrochloride?
The IUPAC name of N-[(3-ethoxy-4-prop-2-enoxyphenyl)methyl]-1-phenylbutan-1-amine;hydrochloride (CID 17156010) is N-[(3-ethoxy-4-prop-2-enoxyphenyl)methyl]-1-phenylbutan-1-amine;hydrochloride.
What is the SMILES notation for N-[(3-ethoxy-4-prop-2-enoxyphenyl)methyl]-1-phenylbutan-1-amine;hydrochloride?
The canonical SMILES for N-[(3-ethoxy-4-prop-2-enoxyphenyl)methyl]-1-phenylbutan-1-amine;hydrochloride is C=CCOc1ccc(CNC(CCC)c2ccccc2)cc1OCC.Cl.
What is the InChIKey of N-[(3-ethoxy-4-prop-2-enoxyphenyl)methyl]-1-phenylbutan-1-amine;hydrochloride?
The InChIKey is LDQBXPQBLGTCQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO2.ClH/c1-4-10-20(19-11-8-7-9-12-19)23-17-18-13-14-21(25-15-5-2)22(16-18)24-6-3;/h5,7-9,11-14,16,20,23H,2,4,6,10,15,17H2,1,3H3;1H.
What are the key properties of N-[(3-ethoxy-4-prop-2-enoxyphenyl)methyl]-1-phenylbutan-1-amine;hydrochloride?
N-[(3-ethoxy-4-prop-2-enoxyphenyl)methyl]-1-phenylbutan-1-amine;hydrochloride has a molecular weight of 375.94 g/mol, XLogP of 5.70, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-ethoxy-4-prop-2-enoxyphenyl)methyl]-1-phenylbutan-1-amine;hydrochloride is sourced from PubChem (CID 17156010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).