4-[4-[2-(dibenzylamino)ethoxy]-3-methoxyphenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]butan-2-amine

C35H39F3N2O2 — CID 78047512

IUPAC4-[4-[2-(dibenzylamino)ethoxy]-3-methoxyphenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]butan-2-amine
SMILESCOc1cc(CCC(C)NCc2ccc(C(F)(F)F)cc2)ccc1OCCN(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C35H39F3N2O2/c1-27(39-24-29-15-18-32(19-16-29)35(36,37)38)13-14-28-17-20-33(34(23-28)41-2)42-22-21-40(25-30-9-5-3-6-10-30)26-31-11-7-4-8-12-31/h3-12,15-20,23,27,39H,13-14,21-22,24-26H2,1-2H3
InChIKeyRMXVNIGMPAAZNQ-UHFFFAOYSA-N
MW576.70 g/mol
LogP7.91
Rot. Bonds15

About 4-[4-[2-(dibenzylamino)ethoxy]-3-methoxyphenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]butan-2-amine

4-[4-[2-(dibenzylamino)ethoxy]-3-methoxyphenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]butan-2-amine (PubChem CID 78047512) has the molecular formula C35H39F3N2O2 and a molecular weight of 576.70 g/mol. Its IUPAC name is 4-[4-[2-(dibenzylamino)ethoxy]-3-methoxyphenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]butan-2-amine.

Molecular Properties

Compound Name4-[4-[2-(dibenzylamino)ethoxy]-3-methoxyphenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]butan-2-amine
PubChem CID78047512
Molecular FormulaC35H39F3N2O2
Molecular Weight576.70 g/mol
Exact Mass576.30
IUPAC Name4-[4-[2-(dibenzylamino)ethoxy]-3-methoxyphenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]butan-2-amine
SMILESCOc1cc(CCC(C)NCc2ccc(C(F)(F)F)cc2)ccc1OCCN(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C35H39F3N2O2/c1-27(39-24-29-15-18-32(19-16-29)35(36,37)38)13-14-28-17-20-33(34(23-28)41-2)42-22-21-40(25-30-9-5-3-6-10-30)26-31-11-7-4-8-12-31/h3-12,15-20,23,27,39H,13-14,21-22,24-26H2,1-2H3
InChIKeyRMXVNIGMPAAZNQ-UHFFFAOYSA-N
XLogP7.91
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.70
LogP ≤ 57.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3,3,-Diphenylpropyl)-N'-[1-R-(2 3,4-bis-butoxyphenyl)-ethyl]-propylenediamine
CID 5496861
1-benzyl-N-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperidin-4-amine
CID 10202030
1-N,1-N-diethyl-4-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]pentane-1,4-diamine
CID 3950255
(3,4-Dimethoxy-benzyl)-[3-(4-fluoro-phenyl)-3-(4-isopropoxy-phenyl)-propyl]-amine
CID 4024466
N',N'-bis[(3-methoxy-4-phenylmethoxyphenyl)methyl]propane-1,3-diamine;2,2,2-trifluoroacetic acid
CID 9986609
1-N,1-N-diethyl-4-N-[(4-methoxy-3-phenylmethoxyphenyl)methyl]pentane-1,4-diamine
CID 42695355
(2S)-2-[(S)-[2-methoxy-4-(trifluoromethyl)phenoxy]-phenylmethyl]morpholine
CID 44450120
N-[(3,4-dimethoxyphenyl)methyl]-2-(4-phenylmethoxyphenyl)-1-(2-piperidin-1-ylethyl)piperidin-4-amine
CID 45488606
N,N'-bis[(3-methoxy-4-phenylmethoxyphenyl)methyl]hexane-1,6-diamine
CID 57390890
N,N'-bis[(3-methoxy-4-phenylmethoxyphenyl)methyl]decane-1,10-diamine
CID 57390891
N,N'-bis[(3-methoxy-4-phenylmethoxyphenyl)methyl]propane-1,3-diamine
CID 57394405
N,N'-bis[(3-methoxy-4-phenylmethoxyphenyl)methyl]octane-1,8-diamine
CID 57401391

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(dibenzylamino)ethoxy]-3-methoxyphenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]butan-2-amine?
The IUPAC name of 4-[4-[2-(dibenzylamino)ethoxy]-3-methoxyphenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]butan-2-amine (CID 78047512) is 4-[4-[2-(dibenzylamino)ethoxy]-3-methoxyphenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]butan-2-amine.
What is the SMILES notation for 4-[4-[2-(dibenzylamino)ethoxy]-3-methoxyphenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]butan-2-amine?
The canonical SMILES for 4-[4-[2-(dibenzylamino)ethoxy]-3-methoxyphenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]butan-2-amine is COc1cc(CCC(C)NCc2ccc(C(F)(F)F)cc2)ccc1OCCN(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of 4-[4-[2-(dibenzylamino)ethoxy]-3-methoxyphenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]butan-2-amine?
The InChIKey is RMXVNIGMPAAZNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39F3N2O2/c1-27(39-24-29-15-18-32(19-16-29)35(36,37)38)13-14-28-17-20-33(34(23-28)41-2)42-22-21-40(25-30-9-5-3-6-10-30)26-31-11-7-4-8-12-31/h3-12,15-20,23,27,39H,13-14,21-22,24-26H2,1-2H3.
What are the key properties of 4-[4-[2-(dibenzylamino)ethoxy]-3-methoxyphenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]butan-2-amine?
4-[4-[2-(dibenzylamino)ethoxy]-3-methoxyphenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]butan-2-amine has a molecular weight of 576.70 g/mol, XLogP of 7.91, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(dibenzylamino)ethoxy]-3-methoxyphenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]butan-2-amine is sourced from PubChem (CID 78047512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).