N-[(2-heptoxy-3-methylphenyl)methyl]-2-methylpropan-2-amine

C19H33NO — CID 115954178

IUPACN-[(2-heptoxy-3-methylphenyl)methyl]-2-methylpropan-2-amine
SMILESCCCCCCCOc1c(C)cccc1CNC(C)(C)C
InChIInChI=1S/C19H33NO/c1-6-7-8-9-10-14-21-18-16(2)12-11-13-17(18)15-20-19(3,4)5/h11-13,20H,6-10,14-15H2,1-5H3
InChIKeyGFEUQLNKXFLYMX-UHFFFAOYSA-N
MW291.48 g/mol
LogP5.23
Rot. Bonds9

About N-[(2-heptoxy-3-methylphenyl)methyl]-2-methylpropan-2-amine

N-[(2-heptoxy-3-methylphenyl)methyl]-2-methylpropan-2-amine (PubChem CID 115954178) has the molecular formula C19H33NO and a molecular weight of 291.48 g/mol. Its IUPAC name is N-[(2-heptoxy-3-methylphenyl)methyl]-2-methylpropan-2-amine.

Molecular Properties

Compound NameN-[(2-heptoxy-3-methylphenyl)methyl]-2-methylpropan-2-amine
PubChem CID115954178
Molecular FormulaC19H33NO
Molecular Weight291.48 g/mol
Exact Mass291.26
IUPAC NameN-[(2-heptoxy-3-methylphenyl)methyl]-2-methylpropan-2-amine
SMILESCCCCCCCOc1c(C)cccc1CNC(C)(C)C
InChIInChI=1S/C19H33NO/c1-6-7-8-9-10-14-21-18-16(2)12-11-13-17(18)15-20-19(3,4)5/h11-13,20H,6-10,14-15H2,1-5H3
InChIKeyGFEUQLNKXFLYMX-UHFFFAOYSA-N
XLogP5.23
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500291.48
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2-decoxy-3-methylphenyl)-N-methylmethanamine
CID 115952261
N-methyl-1-(3-methyl-2-pentoxyphenyl)methanamine
CID 112608352
N-[(2-heptoxy-3-methylphenyl)methyl]propan-2-amine
CID 115954021
N-[(3-methoxy-2-pentoxyphenyl)methyl]-2-methylpropan-2-amine
CID 54847865
5-[2-[(tert-butylamino)methyl]-6-methylphenoxy]pentanenitrile
CID 115954209
2-decoxy-1,3-dimethylbenzene
CID 83057478
(2-decoxy-3-methylphenyl)methanamine
CID 115951875
(2-decoxy-3-methylphenyl)methanol
CID 115956202
1-(bromomethyl)-2-hexoxy-3-methylbenzene
CID 112614137
1-(bromomethyl)-3-methyl-2-octoxybenzene
CID 112614072
N-[(2-heptoxyphenyl)methyl]-2-methylpropan-2-amine
CID 54847955
2-methyl-N-[[3-methyl-2-(3-methylbut-3-enoxy)phenyl]methyl]propan-2-amine
CID 114471737

Frequently Asked Questions

What is the IUPAC name of N-[(2-heptoxy-3-methylphenyl)methyl]-2-methylpropan-2-amine?
The IUPAC name of N-[(2-heptoxy-3-methylphenyl)methyl]-2-methylpropan-2-amine (CID 115954178) is N-[(2-heptoxy-3-methylphenyl)methyl]-2-methylpropan-2-amine.
What is the SMILES notation for N-[(2-heptoxy-3-methylphenyl)methyl]-2-methylpropan-2-amine?
The canonical SMILES for N-[(2-heptoxy-3-methylphenyl)methyl]-2-methylpropan-2-amine is CCCCCCCOc1c(C)cccc1CNC(C)(C)C.
What is the InChIKey of N-[(2-heptoxy-3-methylphenyl)methyl]-2-methylpropan-2-amine?
The InChIKey is GFEUQLNKXFLYMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33NO/c1-6-7-8-9-10-14-21-18-16(2)12-11-13-17(18)15-20-19(3,4)5/h11-13,20H,6-10,14-15H2,1-5H3.
What are the key properties of N-[(2-heptoxy-3-methylphenyl)methyl]-2-methylpropan-2-amine?
N-[(2-heptoxy-3-methylphenyl)methyl]-2-methylpropan-2-amine has a molecular weight of 291.48 g/mol, XLogP of 5.23, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-heptoxy-3-methylphenyl)methyl]-2-methylpropan-2-amine is sourced from PubChem (CID 115954178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).