3-anthracen-9-yl-N-[(4-methoxyphenyl)methyl]-N-methylpropan-1-amine

C26H27NO — CID 156612694

IUPAC3-anthracen-9-yl-N-[(4-methoxyphenyl)methyl]-N-methylpropan-1-amine
SMILESCOc1ccc(CN(C)CCCc2c3ccccc3cc3ccccc23)cc1
InChIInChI=1S/C26H27NO/c1-27(19-20-13-15-23(28-2)16-14-20)17-7-12-26-24-10-5-3-8-21(24)18-22-9-4-6-11-25(22)26/h3-6,8-11,13-16,18H,7,12,17,19H2,1-2H3
InChIKeyMJDNVQJZWJCDNH-UHFFFAOYSA-N
MW369.51 g/mol
LogP6.07
Rot. Bonds7

About 3-anthracen-9-yl-N-[(4-methoxyphenyl)methyl]-N-methylpropan-1-amine

3-anthracen-9-yl-N-[(4-methoxyphenyl)methyl]-N-methylpropan-1-amine (PubChem CID 156612694) has the molecular formula C26H27NO and a molecular weight of 369.51 g/mol. Its IUPAC name is 3-anthracen-9-yl-N-[(4-methoxyphenyl)methyl]-N-methylpropan-1-amine.

Molecular Properties

Compound Name3-anthracen-9-yl-N-[(4-methoxyphenyl)methyl]-N-methylpropan-1-amine
PubChem CID156612694
Molecular FormulaC26H27NO
Molecular Weight369.51 g/mol
Exact Mass369.21
IUPAC Name3-anthracen-9-yl-N-[(4-methoxyphenyl)methyl]-N-methylpropan-1-amine
SMILESCOc1ccc(CN(C)CCCc2c3ccccc3cc3ccccc23)cc1
InChIInChI=1S/C26H27NO/c1-27(19-20-13-15-23(28-2)16-14-20)17-7-12-26-24-10-5-3-8-21(24)18-22-9-4-6-11-25(22)26/h3-6,8-11,13-16,18H,7,12,17,19H2,1-2H3
InChIKeyMJDNVQJZWJCDNH-UHFFFAOYSA-N
XLogP6.07
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.51
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

methyl 3-hydroxy-4-[[(4-methoxyphenyl)methyl-methylamino]methyl]naphthalene-2-carboxylate
CID 9239112
3-bromo-N-[(4-methoxyphenyl)methyl]-N-methylpropan-1-amine
CID 61417517
N-benzyl-3-[(4-methoxyphenyl)methoxy]-N-methylpropan-1-amine
CID 14909645
N-[(4-methoxyphenyl)methyl]-N-methylpropan-1-amine
CID 122609914
9-[(4-methoxyphenyl)methyl-methylamino]nonane-1-thiol
CID 105344151
N'-ethyl-N-[(4-methoxyphenyl)methyl]-N-methyl-N'-phenylethane-1,2-diamine
CID 54566866
N'-(1-benzofuran-2-ylmethyl)-N-[(4-methoxyphenyl)methyl]-N,N'-dimethylethane-1,2-diamine
CID 132523349
N-[(2,6-dimethylphenyl)methyl]-1-(4-methoxyphenyl)-N-methylmethanamine
CID 143173593
N-methyl-3-phenyl-N-[(2,4,6-trimethoxyphenyl)methyl]propan-1-amine
CID 146255660
N-[(4-methoxyphenyl)methyl]-N-methyl-1-(4-phenylphenyl)methanamine
CID 134791729
3-(2-methoxynaphthalen-1-yl)-N,N-dimethylpropan-1-amine
CID 170865305
4-[(4-methoxyphenyl)methyl-methylamino]butanethioamide
CID 61420617

Frequently Asked Questions

What is the IUPAC name of 3-anthracen-9-yl-N-[(4-methoxyphenyl)methyl]-N-methylpropan-1-amine?
The IUPAC name of 3-anthracen-9-yl-N-[(4-methoxyphenyl)methyl]-N-methylpropan-1-amine (CID 156612694) is 3-anthracen-9-yl-N-[(4-methoxyphenyl)methyl]-N-methylpropan-1-amine.
What is the SMILES notation for 3-anthracen-9-yl-N-[(4-methoxyphenyl)methyl]-N-methylpropan-1-amine?
The canonical SMILES for 3-anthracen-9-yl-N-[(4-methoxyphenyl)methyl]-N-methylpropan-1-amine is COc1ccc(CN(C)CCCc2c3ccccc3cc3ccccc23)cc1.
What is the InChIKey of 3-anthracen-9-yl-N-[(4-methoxyphenyl)methyl]-N-methylpropan-1-amine?
The InChIKey is MJDNVQJZWJCDNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO/c1-27(19-20-13-15-23(28-2)16-14-20)17-7-12-26-24-10-5-3-8-21(24)18-22-9-4-6-11-25(22)26/h3-6,8-11,13-16,18H,7,12,17,19H2,1-2H3.
What are the key properties of 3-anthracen-9-yl-N-[(4-methoxyphenyl)methyl]-N-methylpropan-1-amine?
3-anthracen-9-yl-N-[(4-methoxyphenyl)methyl]-N-methylpropan-1-amine has a molecular weight of 369.51 g/mol, XLogP of 6.07, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-anthracen-9-yl-N-[(4-methoxyphenyl)methyl]-N-methylpropan-1-amine is sourced from PubChem (CID 156612694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).