N-[1-(3,4-dimethoxyphenyl)ethyl]-4-(2-methoxyphenyl)butan-2-amine;hydrochloride

C21H30ClNO3 — CID 175344484

IUPACN-[1-(3,4-dimethoxyphenyl)ethyl]-4-(2-methoxyphenyl)butan-2-amine;hydrochloride
SMILESCOc1ccccc1CCC(C)NC(C)c1ccc(OC)c(OC)c1.Cl
InChIInChI=1S/C21H29NO3.ClH/c1-15(10-11-17-8-6-7-9-19(17)23-3)22-16(2)18-12-13-20(24-4)21(14-18)25-5;/h6-9,12-16,22H,10-11H2,1-5H3;1H
InChIKeyHGKXLQIGMBVPEC-UHFFFAOYSA-N
MW379.93 g/mol
LogP4.81
Rot. Bonds9

About N-[1-(3,4-dimethoxyphenyl)ethyl]-4-(2-methoxyphenyl)butan-2-amine;hydrochloride

N-[1-(3,4-dimethoxyphenyl)ethyl]-4-(2-methoxyphenyl)butan-2-amine;hydrochloride (PubChem CID 175344484) has the molecular formula C21H30ClNO3 and a molecular weight of 379.93 g/mol. Its IUPAC name is N-[1-(3,4-dimethoxyphenyl)ethyl]-4-(2-methoxyphenyl)butan-2-amine;hydrochloride.

Molecular Properties

Compound NameN-[1-(3,4-dimethoxyphenyl)ethyl]-4-(2-methoxyphenyl)butan-2-amine;hydrochloride
PubChem CID175344484
Molecular FormulaC21H30ClNO3
Molecular Weight379.93 g/mol
Exact Mass379.19
IUPAC NameN-[1-(3,4-dimethoxyphenyl)ethyl]-4-(2-methoxyphenyl)butan-2-amine;hydrochloride
SMILESCOc1ccccc1CCC(C)NC(C)c1ccc(OC)c(OC)c1.Cl
InChIInChI=1S/C21H29NO3.ClH/c1-15(10-11-17-8-6-7-9-19(17)23-3)22-16(2)18-12-13-20(24-4)21(14-18)25-5;/h6-9,12-16,22H,10-11H2,1-5H3;1H
InChIKeyHGKXLQIGMBVPEC-UHFFFAOYSA-N
XLogP4.81
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.93
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[3-[1-(3,4-dimethoxyphenyl)ethylamino]butyl]phenol
CID 119165275
N-[1-(3,4-dimethoxyphenyl)ethyl]-6-methylheptan-2-amine
CID 43111176
1-(2-methoxyphenyl)-N-[1-(3,4,5-trimethoxyphenyl)ethyl]propan-2-amine
CID 119165092
3-[1-(3,4-dimethoxyphenyl)ethylamino]butanenitrile
CID 61174710
2-[1-(3,4-dimethoxyphenyl)ethylamino]butan-1-ol
CID 43207184
1-methoxy-2-[(3R)-3-methylpentyl]benzene
CID 142086575
N-[1-(3,4-dimethoxyphenyl)ethyl]-1-pyrrolidin-1-ylpropan-2-amine
CID 61471655
N-[(1S)-1-(4-methoxyphenyl)ethyl]-4-phenylbutan-2-amine
CID 81368068
N-[(1R)-1-(4-methoxyphenyl)ethyl]-4-phenylbutan-2-amine
CID 81367480
N-[(1S)-1-(3-methoxyphenyl)ethyl]-4-phenylbutan-2-amine
CID 81354744
N-[1-(3-bromo-4-methoxyphenyl)ethyl]pentan-2-amine
CID 43734058
1-(3,5-dimethylphenyl)-N-[2-(2-methoxyphenyl)ethyl]ethanamine
CID 106259657

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4-dimethoxyphenyl)ethyl]-4-(2-methoxyphenyl)butan-2-amine;hydrochloride?
The IUPAC name of N-[1-(3,4-dimethoxyphenyl)ethyl]-4-(2-methoxyphenyl)butan-2-amine;hydrochloride (CID 175344484) is N-[1-(3,4-dimethoxyphenyl)ethyl]-4-(2-methoxyphenyl)butan-2-amine;hydrochloride.
What is the SMILES notation for N-[1-(3,4-dimethoxyphenyl)ethyl]-4-(2-methoxyphenyl)butan-2-amine;hydrochloride?
The canonical SMILES for N-[1-(3,4-dimethoxyphenyl)ethyl]-4-(2-methoxyphenyl)butan-2-amine;hydrochloride is COc1ccccc1CCC(C)NC(C)c1ccc(OC)c(OC)c1.Cl.
What is the InChIKey of N-[1-(3,4-dimethoxyphenyl)ethyl]-4-(2-methoxyphenyl)butan-2-amine;hydrochloride?
The InChIKey is HGKXLQIGMBVPEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO3.ClH/c1-15(10-11-17-8-6-7-9-19(17)23-3)22-16(2)18-12-13-20(24-4)21(14-18)25-5;/h6-9,12-16,22H,10-11H2,1-5H3;1H.
What are the key properties of N-[1-(3,4-dimethoxyphenyl)ethyl]-4-(2-methoxyphenyl)butan-2-amine;hydrochloride?
N-[1-(3,4-dimethoxyphenyl)ethyl]-4-(2-methoxyphenyl)butan-2-amine;hydrochloride has a molecular weight of 379.93 g/mol, XLogP of 4.81, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,4-dimethoxyphenyl)ethyl]-4-(2-methoxyphenyl)butan-2-amine;hydrochloride is sourced from PubChem (CID 175344484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).