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

C18H31NO — CID 115954021

IUPACN-[(2-heptoxy-3-methylphenyl)methyl]propan-2-amine
SMILESCCCCCCCOc1c(C)cccc1CNC(C)C
InChIInChI=1S/C18H31NO/c1-5-6-7-8-9-13-20-18-16(4)11-10-12-17(18)14-19-15(2)3/h10-12,15,19H,5-9,13-14H2,1-4H3
InChIKeyUUBDHCSTIFHPPR-UHFFFAOYSA-N
MW277.45 g/mol
LogP4.84
Rot. Bonds10

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

N-[(2-heptoxy-3-methylphenyl)methyl]propan-2-amine (PubChem CID 115954021) has the molecular formula C18H31NO and a molecular weight of 277.45 g/mol. Its IUPAC name is N-[(2-heptoxy-3-methylphenyl)methyl]propan-2-amine.

Molecular Properties

Compound NameN-[(2-heptoxy-3-methylphenyl)methyl]propan-2-amine
PubChem CID115954021
Molecular FormulaC18H31NO
Molecular Weight277.45 g/mol
Exact Mass277.24
IUPAC NameN-[(2-heptoxy-3-methylphenyl)methyl]propan-2-amine
SMILESCCCCCCCOc1c(C)cccc1CNC(C)C
InChIInChI=1S/C18H31NO/c1-5-6-7-8-9-13-20-18-16(4)11-10-12-17(18)14-19-15(2)3/h10-12,15,19H,5-9,13-14H2,1-4H3
InChIKeyUUBDHCSTIFHPPR-UHFFFAOYSA-N
XLogP4.84
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.45
LogP ≤ 54.84
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

N-[(3-fluoro-2-heptoxyphenyl)methyl]propan-2-amine
CID 115954986
1-(2-decoxy-3-methylphenyl)-N-methylmethanamine
CID 115952261
N-[(2-heptoxy-3-methylphenyl)methyl]-2-methylpropan-2-amine
CID 115954178
N-methyl-1-(3-methyl-2-pentoxyphenyl)methanamine
CID 112608352
N-[[2-(3,3-dimethylbutoxy)-3-methylphenyl]methyl]propan-2-amine
CID 112610090
1-(bromomethyl)-2-hexoxy-3-methylbenzene
CID 112614137
1-(bromomethyl)-3-methyl-2-octoxybenzene
CID 112614072
N-[[2-(methoxymethoxy)-3-methylphenyl]methyl]propan-2-amine
CID 112610137
2-decoxy-1,3-dimethylbenzene
CID 83057478
(2-decoxy-3-methylphenyl)methanamine
CID 115951875
(2-decoxy-3-methylphenyl)methanol
CID 115956202
1-(3-methyl-2-pentoxyphenyl)propan-2-amine
CID 112615361

Frequently Asked Questions

What is the IUPAC name of N-[(2-heptoxy-3-methylphenyl)methyl]propan-2-amine?
The IUPAC name of N-[(2-heptoxy-3-methylphenyl)methyl]propan-2-amine (CID 115954021) is N-[(2-heptoxy-3-methylphenyl)methyl]propan-2-amine.
What is the SMILES notation for N-[(2-heptoxy-3-methylphenyl)methyl]propan-2-amine?
The canonical SMILES for N-[(2-heptoxy-3-methylphenyl)methyl]propan-2-amine is CCCCCCCOc1c(C)cccc1CNC(C)C.
What is the InChIKey of N-[(2-heptoxy-3-methylphenyl)methyl]propan-2-amine?
The InChIKey is UUBDHCSTIFHPPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NO/c1-5-6-7-8-9-13-20-18-16(4)11-10-12-17(18)14-19-15(2)3/h10-12,15,19H,5-9,13-14H2,1-4H3.
What are the key properties of N-[(2-heptoxy-3-methylphenyl)methyl]propan-2-amine?
N-[(2-heptoxy-3-methylphenyl)methyl]propan-2-amine has a molecular weight of 277.45 g/mol, XLogP of 4.84, 10 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]propan-2-amine is sourced from PubChem (CID 115954021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).