N-[(4-methoxy-3-methylphenyl)methyl]-3-(2-methylpropoxy)propan-1-amine

C16H27NO2 — CID 43233324

IUPACN-[(4-methoxy-3-methylphenyl)methyl]-3-(2-methylpropoxy)propan-1-amine
SMILESCOc1ccc(CNCCCOCC(C)C)cc1C
InChIInChI=1S/C16H27NO2/c1-13(2)12-19-9-5-8-17-11-15-6-7-16(18-4)14(3)10-15/h6-7,10,13,17H,5,8-9,11-12H2,1-4H3
InChIKeyRSRRWSVUIZRZLL-UHFFFAOYSA-N
MW265.40 g/mol
LogP3.16
Rot. Bonds9

About N-[(4-methoxy-3-methylphenyl)methyl]-3-(2-methylpropoxy)propan-1-amine

N-[(4-methoxy-3-methylphenyl)methyl]-3-(2-methylpropoxy)propan-1-amine (PubChem CID 43233324) has the molecular formula C16H27NO2 and a molecular weight of 265.40 g/mol. Its IUPAC name is N-[(4-methoxy-3-methylphenyl)methyl]-3-(2-methylpropoxy)propan-1-amine.

Molecular Properties

Compound NameN-[(4-methoxy-3-methylphenyl)methyl]-3-(2-methylpropoxy)propan-1-amine
PubChem CID43233324
Molecular FormulaC16H27NO2
Molecular Weight265.40 g/mol
Exact Mass265.20
IUPAC NameN-[(4-methoxy-3-methylphenyl)methyl]-3-(2-methylpropoxy)propan-1-amine
SMILESCOc1ccc(CNCCCOCC(C)C)cc1C
InChIInChI=1S/C16H27NO2/c1-13(2)12-19-9-5-8-17-11-15-6-7-16(18-4)14(3)10-15/h6-7,10,13,17H,5,8-9,11-12H2,1-4H3
InChIKeyRSRRWSVUIZRZLL-UHFFFAOYSA-N
XLogP3.16
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.40
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anisol_B(2)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(4-methoxy-3-methylphenyl)methyl]-3-propoxypropan-1-amine
CID 82942119
N-[(4-methoxy-3-nitrophenyl)methyl]-3-(2-methylpropoxy)propan-1-amine
CID 103650115
3-(cyclopropylmethoxy)-N-[(4-methoxy-3-methylphenyl)methyl]propan-1-amine
CID 43233318
3-cyclohexyloxy-N-[(4-methoxy-3-methylphenyl)methyl]propan-1-amine
CID 43233320
N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-2-(2-methylpropoxy)ethanamine
CID 115584619
N-[[3-methoxy-4-[2-(2-methylpropoxy)ethoxy]phenyl]methyl]propan-1-amine
CID 106449780
N-[(3-bromo-4-fluorophenyl)methyl]-3-(2-methylpropoxy)propan-1-amine
CID 28681813
N-[[3-(difluoromethyl)phenyl]methyl]-3-(2-methylpropoxy)propan-1-amine
CID 115526053
2-methoxy-N-[[3-methoxy-4-(2-methylpropoxy)phenyl]methyl]ethanamine
CID 39366584
N-[[3-methoxy-4-(2-methylpropoxy)phenyl]methyl]octan-1-amine
CID 54807740
3-butoxy-N-[(3,4-dimethoxyphenyl)methyl]propan-1-amine
CID 17207562
N-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methyl]-3-methoxypropan-1-amine
CID 100555664

Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxy-3-methylphenyl)methyl]-3-(2-methylpropoxy)propan-1-amine?
The IUPAC name of N-[(4-methoxy-3-methylphenyl)methyl]-3-(2-methylpropoxy)propan-1-amine (CID 43233324) is N-[(4-methoxy-3-methylphenyl)methyl]-3-(2-methylpropoxy)propan-1-amine.
What is the SMILES notation for N-[(4-methoxy-3-methylphenyl)methyl]-3-(2-methylpropoxy)propan-1-amine?
The canonical SMILES for N-[(4-methoxy-3-methylphenyl)methyl]-3-(2-methylpropoxy)propan-1-amine is COc1ccc(CNCCCOCC(C)C)cc1C.
What is the InChIKey of N-[(4-methoxy-3-methylphenyl)methyl]-3-(2-methylpropoxy)propan-1-amine?
The InChIKey is RSRRWSVUIZRZLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO2/c1-13(2)12-19-9-5-8-17-11-15-6-7-16(18-4)14(3)10-15/h6-7,10,13,17H,5,8-9,11-12H2,1-4H3.
What are the key properties of N-[(4-methoxy-3-methylphenyl)methyl]-3-(2-methylpropoxy)propan-1-amine?
N-[(4-methoxy-3-methylphenyl)methyl]-3-(2-methylpropoxy)propan-1-amine has a molecular weight of 265.40 g/mol, XLogP of 3.16, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxy-3-methylphenyl)methyl]-3-(2-methylpropoxy)propan-1-amine is sourced from PubChem (CID 43233324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).