N,N-dimethyl-3-[3-[[methyl-[(4-methylphenyl)methyl]amino]methyl]phenoxy]propan-1-amine

C21H30N2O — CID 90762189

IUPACN,N-dimethyl-3-[3-[[methyl-[(4-methylphenyl)methyl]amino]methyl]phenoxy]propan-1-amine
SMILESCc1ccc(CN(C)Cc2cccc(OCCCN(C)C)c2)cc1
InChIInChI=1S/C21H30N2O/c1-18-9-11-19(12-10-18)16-23(4)17-20-7-5-8-21(15-20)24-14-6-13-22(2)3/h5,7-12,15H,6,13-14,16-17H2,1-4H3
InChIKeyKTSUCIRKRICIJU-UHFFFAOYSA-N
MW326.48 g/mol
LogP3.96
Rot. Bonds9

About N,N-dimethyl-3-[3-[[methyl-[(4-methylphenyl)methyl]amino]methyl]phenoxy]propan-1-amine

N,N-dimethyl-3-[3-[[methyl-[(4-methylphenyl)methyl]amino]methyl]phenoxy]propan-1-amine (PubChem CID 90762189) has the molecular formula C21H30N2O and a molecular weight of 326.48 g/mol. Its IUPAC name is N,N-dimethyl-3-[3-[[methyl-[(4-methylphenyl)methyl]amino]methyl]phenoxy]propan-1-amine.

Molecular Properties

Compound NameN,N-dimethyl-3-[3-[[methyl-[(4-methylphenyl)methyl]amino]methyl]phenoxy]propan-1-amine
PubChem CID90762189
Molecular FormulaC21H30N2O
Molecular Weight326.48 g/mol
Exact Mass326.24
IUPAC NameN,N-dimethyl-3-[3-[[methyl-[(4-methylphenyl)methyl]amino]methyl]phenoxy]propan-1-amine
SMILESCc1ccc(CN(C)Cc2cccc(OCCCN(C)C)c2)cc1
InChIInChI=1S/C21H30N2O/c1-18-9-11-19(12-10-18)16-23(4)17-20-7-5-8-21(15-20)24-14-6-13-22(2)3/h5,7-12,15H,6,13-14,16-17H2,1-4H3
InChIKeyKTSUCIRKRICIJU-UHFFFAOYSA-N
XLogP3.96
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.48
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N,N-dimethyl-3-[3-[(4-methylphenyl)methoxy]phenyl]propan-1-amine
CID 170866457
3-[3-[2-(dimethylamino)ethoxy]phenyl]-N,N-dimethylpropan-1-amine
CID 170866732
N-benzyl-3-(3-ethoxyphenoxy)-N-methylpropan-1-amine
CID 2182253
N,N-dimethyl-3-phenoxypropan-1-amine;N,N-dimethyl-1-phenylmethanamine;ethane
CID 166529218
3-(3-butoxyphenoxy)-N,N-dimethylpropan-1-amine
CID 2993413
2-[3-[2-[3-[2-(dimethylamino)ethoxy]phenyl]ethyl]phenoxy]-N,N-dimethylethanamine
CID 171715455
2-[3-[3-(dimethylamino)propyl]phenoxy]ethanol
CID 170866152
1-(4-methoxyphenyl)-N-[(3-methoxyphenyl)methyl]-N-methylmethanamine
CID 22070460
2-[3-(aminomethyl)phenoxy]-N-benzyl-N-methylethanamine
CID 43253622
1-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine
CID 111245291
3-(3-tert-butylphenoxy)-N,N-dimethylpropan-1-amine
CID 2994010
N,N-dimethyl-3-(3-phenylphenoxy)propan-1-amine
CID 21281267

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-3-[3-[[methyl-[(4-methylphenyl)methyl]amino]methyl]phenoxy]propan-1-amine?
The IUPAC name of N,N-dimethyl-3-[3-[[methyl-[(4-methylphenyl)methyl]amino]methyl]phenoxy]propan-1-amine (CID 90762189) is N,N-dimethyl-3-[3-[[methyl-[(4-methylphenyl)methyl]amino]methyl]phenoxy]propan-1-amine.
What is the SMILES notation for N,N-dimethyl-3-[3-[[methyl-[(4-methylphenyl)methyl]amino]methyl]phenoxy]propan-1-amine?
The canonical SMILES for N,N-dimethyl-3-[3-[[methyl-[(4-methylphenyl)methyl]amino]methyl]phenoxy]propan-1-amine is Cc1ccc(CN(C)Cc2cccc(OCCCN(C)C)c2)cc1.
What is the InChIKey of N,N-dimethyl-3-[3-[[methyl-[(4-methylphenyl)methyl]amino]methyl]phenoxy]propan-1-amine?
The InChIKey is KTSUCIRKRICIJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O/c1-18-9-11-19(12-10-18)16-23(4)17-20-7-5-8-21(15-20)24-14-6-13-22(2)3/h5,7-12,15H,6,13-14,16-17H2,1-4H3.
What are the key properties of N,N-dimethyl-3-[3-[[methyl-[(4-methylphenyl)methyl]amino]methyl]phenoxy]propan-1-amine?
N,N-dimethyl-3-[3-[[methyl-[(4-methylphenyl)methyl]amino]methyl]phenoxy]propan-1-amine has a molecular weight of 326.48 g/mol, XLogP of 3.96, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3-[3-[[methyl-[(4-methylphenyl)methyl]amino]methyl]phenoxy]propan-1-amine is sourced from PubChem (CID 90762189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).