4-[[2-(dimethylamino)ethylamino]methyl]-2,6-di(propan-2-yl)phenol;2-ethyl-4-[[ethyl(3-phenylpropyl)amino]methyl]-6-methylphenol;hydrobromide

C38H60BrN3O2 — CID 161131243

IUPAC4-[[2-(dimethylamino)ethylamino]methyl]-2,6-di(propan-2-yl)phenol;2-ethyl-4-[[ethyl(3-phenylpropyl)amino]methyl]-6-methylphenol;hydrobromide
SMILESBr.CC(C)c1cc(CNCCN(C)C)cc(C(C)C)c1O.CCc1cc(CN(CC)CCCc2ccccc2)cc(C)c1O
InChIInChI=1S/C21H29NO.C17H30N2O.BrH/c1-4-20-15-19(14-17(3)21(20)23)16-22(5-2)13-9-12-18-10-7-6-8-11-18;1-12(2)15-9-14(11-18-7-8-19(5)6)10-16(13(3)4)17(15)20;/h6-8,10-11,14-15,23H,4-5,9,12-13,16H2,1-3H3;9-10,12-13,18,20H,7-8,11H2,1-6H3;1H
InChIKeyUMFHBOSTDOXGAV-UHFFFAOYSA-N
MW670.82 g/mol
LogP8.59
Rot. Bonds15

About 4-[[2-(dimethylamino)ethylamino]methyl]-2,6-di(propan-2-yl)phenol;2-ethyl-4-[[ethyl(3-phenylpropyl)amino]methyl]-6-methylphenol;hydrobromide

4-[[2-(dimethylamino)ethylamino]methyl]-2,6-di(propan-2-yl)phenol;2-ethyl-4-[[ethyl(3-phenylpropyl)amino]methyl]-6-methylphenol;hydrobromide (PubChem CID 161131243) has the molecular formula C38H60BrN3O2 and a molecular weight of 670.82 g/mol. Its IUPAC name is 4-[[2-(dimethylamino)ethylamino]methyl]-2,6-di(propan-2-yl)phenol;2-ethyl-4-[[ethyl(3-phenylpropyl)amino]methyl]-6-methylphenol;hydrobromide.

Molecular Properties

Compound Name4-[[2-(dimethylamino)ethylamino]methyl]-2,6-di(propan-2-yl)phenol;2-ethyl-4-[[ethyl(3-phenylpropyl)amino]methyl]-6-methylphenol;hydrobromide
PubChem CID161131243
Molecular FormulaC38H60BrN3O2
Molecular Weight670.82 g/mol
Exact Mass669.39
IUPAC Name4-[[2-(dimethylamino)ethylamino]methyl]-2,6-di(propan-2-yl)phenol;2-ethyl-4-[[ethyl(3-phenylpropyl)amino]methyl]-6-methylphenol;hydrobromide
SMILESBr.CC(C)c1cc(CNCCN(C)C)cc(C(C)C)c1O.CCc1cc(CN(CC)CCCc2ccccc2)cc(C)c1O
InChIInChI=1S/C21H29NO.C17H30N2O.BrH/c1-4-20-15-19(14-17(3)21(20)23)16-22(5-2)13-9-12-18-10-7-6-8-11-18;1-12(2)15-9-14(11-18-7-8-19(5)6)10-16(13(3)4)17(15)20;/h6-8,10-11,14-15,23H,4-5,9,12-13,16H2,1-3H3;9-10,12-13,18,20H,7-8,11H2,1-6H3;1H
InChIKeyUMFHBOSTDOXGAV-UHFFFAOYSA-N
XLogP8.59
TPSA58.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.82
LogP ≤ 58.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[[2-(dimethylamino)ethylamino]methyl]-2,6-di(propan-2-yl)phenol;2-ethyl-4-[[ethyl(3-phenylpropyl)amino]methyl]-6-methylphenol;hydrobromide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[2-(dimethylamino)ethylamino]methyl]-2,6-di(propan-2-yl)phenol;hydrochloride
CID 139786037
N'-ethyl-N,N-dimethyl-N'-(3-phenylpropyl)ethane-1,2-diamine
CID 2059221
4-[[3-(diethylamino)propyl-ethylamino]methyl]-2,6-dimethylphenol
CID 102999125
4-[[2-[bis[[4-hydroxy-3-methyl-5-[(E)-2-(2-methylphenyl)ethenyl]phenyl]methyl]amino]ethylamino]methyl]-2-methyl-6-[(E)-2-(2-methylphenyl)ethenyl]phenol
CID 67847743
N-[(2-ethylphenyl)methyl]-N',N'-dimethylethane-1,2-diamine
CID 62392429
N,N-diethyl-3-phenylpropan-1-amine;hydrate
CID 172794416
2,6-dimethyl-4-[(4-phenylbutan-2-ylamino)methyl]phenol
CID 43085015
3-[ethyl(3-phenylpropyl)amino]-2-methylpropanoic acid
CID 62853866
N-[(3-ethylphenyl)methyl]-N',N'-dimethylethane-1,2-diamine
CID 70966338
N'-benzyl-N'-ethyl-N-pentylethane-1,2-diamine
CID 62574894
azane;N,N-diethyl-3-phenylpropan-1-amine;hydroiodide
CID 175520694
N',N'-diethyl-N-(3-phenylpropyl)ethane-1,2-diamine;oxalic acid;hydrate
CID 19869425

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(dimethylamino)ethylamino]methyl]-2,6-di(propan-2-yl)phenol;2-ethyl-4-[[ethyl(3-phenylpropyl)amino]methyl]-6-methylphenol;hydrobromide?
The IUPAC name of 4-[[2-(dimethylamino)ethylamino]methyl]-2,6-di(propan-2-yl)phenol;2-ethyl-4-[[ethyl(3-phenylpropyl)amino]methyl]-6-methylphenol;hydrobromide (CID 161131243) is 4-[[2-(dimethylamino)ethylamino]methyl]-2,6-di(propan-2-yl)phenol;2-ethyl-4-[[ethyl(3-phenylpropyl)amino]methyl]-6-methylphenol;hydrobromide.
What is the SMILES notation for 4-[[2-(dimethylamino)ethylamino]methyl]-2,6-di(propan-2-yl)phenol;2-ethyl-4-[[ethyl(3-phenylpropyl)amino]methyl]-6-methylphenol;hydrobromide?
The canonical SMILES for 4-[[2-(dimethylamino)ethylamino]methyl]-2,6-di(propan-2-yl)phenol;2-ethyl-4-[[ethyl(3-phenylpropyl)amino]methyl]-6-methylphenol;hydrobromide is Br.CC(C)c1cc(CNCCN(C)C)cc(C(C)C)c1O.CCc1cc(CN(CC)CCCc2ccccc2)cc(C)c1O.
What is the InChIKey of 4-[[2-(dimethylamino)ethylamino]methyl]-2,6-di(propan-2-yl)phenol;2-ethyl-4-[[ethyl(3-phenylpropyl)amino]methyl]-6-methylphenol;hydrobromide?
The InChIKey is UMFHBOSTDOXGAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO.C17H30N2O.BrH/c1-4-20-15-19(14-17(3)21(20)23)16-22(5-2)13-9-12-18-10-7-6-8-11-18;1-12(2)15-9-14(11-18-7-8-19(5)6)10-16(13(3)4)17(15)20;/h6-8,10-11,14-15,23H,4-5,9,12-13,16H2,1-3H3;9-10,12-13,18,20H,7-8,11H2,1-6H3;1H.
What are the key properties of 4-[[2-(dimethylamino)ethylamino]methyl]-2,6-di(propan-2-yl)phenol;2-ethyl-4-[[ethyl(3-phenylpropyl)amino]methyl]-6-methylphenol;hydrobromide?
4-[[2-(dimethylamino)ethylamino]methyl]-2,6-di(propan-2-yl)phenol;2-ethyl-4-[[ethyl(3-phenylpropyl)amino]methyl]-6-methylphenol;hydrobromide has a molecular weight of 670.82 g/mol, XLogP of 8.59, 15 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(dimethylamino)ethylamino]methyl]-2,6-di(propan-2-yl)phenol;2-ethyl-4-[[ethyl(3-phenylpropyl)amino]methyl]-6-methylphenol;hydrobromide is sourced from PubChem (CID 161131243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).