N-[[3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methyl]butan-1-amine

C20H27NO2 — CID 39455732

IUPACN-[[3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methyl]butan-1-amine
SMILESCCCCNCc1cccc(OC)c1OCc1cccc(C)c1
InChIInChI=1S/C20H27NO2/c1-4-5-12-21-14-18-10-7-11-19(22-3)20(18)23-15-17-9-6-8-16(2)13-17/h6-11,13,21H,4-5,12,14-15H2,1-3H3
InChIKeySDCAYENXQWSUNH-UHFFFAOYSA-N
MW313.44 g/mol
LogP4.47
Rot. Bonds9

About N-[[3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methyl]butan-1-amine

N-[[3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methyl]butan-1-amine (PubChem CID 39455732) has the molecular formula C20H27NO2 and a molecular weight of 313.44 g/mol. Its IUPAC name is N-[[3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methyl]butan-1-amine.

Molecular Properties

Compound NameN-[[3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methyl]butan-1-amine
PubChem CID39455732
Molecular FormulaC20H27NO2
Molecular Weight313.44 g/mol
Exact Mass313.20
IUPAC NameN-[[3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methyl]butan-1-amine
SMILESCCCCNCc1cccc(OC)c1OCc1cccc(C)c1
InChIInChI=1S/C20H27NO2/c1-4-5-12-21-14-18-10-7-11-19(22-3)20(18)23-15-17-9-6-8-16(2)13-17/h6-11,13,21H,4-5,12,14-15H2,1-3H3
InChIKeySDCAYENXQWSUNH-UHFFFAOYSA-N
XLogP4.47
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.44
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[[3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methylamino]acetic acid
CID 66527797
(2S)-2-[[3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methylamino]butan-1-ol
CID 51988439
N'-[[3-methoxy-2-[(4-methylphenyl)methoxy]phenyl]methyl]-N-methylpropane-1,3-diamine
CID 17054664
N-[[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]hexan-1-amine;hydrochloride
CID 17291067
3-methoxy-N-[(3-methoxy-2-phenylmethoxyphenyl)methyl]propan-1-amine
CID 17209231
N-[[3-bromo-2-[(3-methylphenyl)methoxy]phenyl]methyl]propan-1-amine
CID 63499383
N-[[2-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]hexan-1-amine
CID 66535078
N-[(2-hexoxy-3-methoxyphenyl)methyl]hexan-1-amine
CID 54805393
N-[(3-methoxy-2-pentoxyphenyl)methyl]-3-phenylpropan-1-amine
CID 54804480
N-[[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]octan-1-amine
CID 4722820
3-butoxy-N-[[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]propan-1-amine;hydrochloride
CID 17207628
N-[[3-methoxy-2-(2-phenoxyethoxy)phenyl]methyl]butan-1-amine
CID 54805198

Frequently Asked Questions

What is the IUPAC name of N-[[3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methyl]butan-1-amine?
The IUPAC name of N-[[3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methyl]butan-1-amine (CID 39455732) is N-[[3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methyl]butan-1-amine.
What is the SMILES notation for N-[[3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methyl]butan-1-amine?
The canonical SMILES for N-[[3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methyl]butan-1-amine is CCCCNCc1cccc(OC)c1OCc1cccc(C)c1.
What is the InChIKey of N-[[3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methyl]butan-1-amine?
The InChIKey is SDCAYENXQWSUNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO2/c1-4-5-12-21-14-18-10-7-11-19(22-3)20(18)23-15-17-9-6-8-16(2)13-17/h6-11,13,21H,4-5,12,14-15H2,1-3H3.
What are the key properties of N-[[3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methyl]butan-1-amine?
N-[[3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methyl]butan-1-amine has a molecular weight of 313.44 g/mol, XLogP of 4.47, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methyl]butan-1-amine is sourced from PubChem (CID 39455732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).