N-[2-(2-methylpentoxy)-2-(4-methylphenyl)ethyl]propan-1-amine

C18H31NO — CID 103285227

IUPACN-[2-(2-methylpentoxy)-2-(4-methylphenyl)ethyl]propan-1-amine
SMILESCCCNCC(OCC(C)CCC)c1ccc(C)cc1
InChIInChI=1S/C18H31NO/c1-5-7-16(4)14-20-18(13-19-12-6-2)17-10-8-15(3)9-11-17/h8-11,16,18-19H,5-7,12-14H2,1-4H3
InChIKeyNHCPLMXJYQLWHG-UHFFFAOYSA-N
MW277.45 g/mol
LogP4.49
Rot. Bonds10

About N-[2-(2-methylpentoxy)-2-(4-methylphenyl)ethyl]propan-1-amine

N-[2-(2-methylpentoxy)-2-(4-methylphenyl)ethyl]propan-1-amine (PubChem CID 103285227) has the molecular formula C18H31NO and a molecular weight of 277.45 g/mol. Its IUPAC name is N-[2-(2-methylpentoxy)-2-(4-methylphenyl)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[2-(2-methylpentoxy)-2-(4-methylphenyl)ethyl]propan-1-amine
PubChem CID103285227
Molecular FormulaC18H31NO
Molecular Weight277.45 g/mol
Exact Mass277.24
IUPAC NameN-[2-(2-methylpentoxy)-2-(4-methylphenyl)ethyl]propan-1-amine
SMILESCCCNCC(OCC(C)CCC)c1ccc(C)cc1
InChIInChI=1S/C18H31NO/c1-5-7-16(4)14-20-18(13-19-12-6-2)17-10-8-15(3)9-11-17/h8-11,16,18-19H,5-7,12-14H2,1-4H3
InChIKeyNHCPLMXJYQLWHG-UHFFFAOYSA-N
XLogP4.49
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 ≤ 54.49
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-[2-(4-bromophenyl)-2-(2-methylpentoxy)ethyl]propan-1-amine
CID 103285218
2-methyl-N-[2-(2-methylpentoxy)-2-phenylethyl]propan-1-amine
CID 103285722
N-[2-(4-methylphenyl)-2-(3,3,3-trifluoropropoxy)ethyl]propan-1-amine
CID 82958751
N-[2-(2-methylpentoxy)-2-(3-methylphenyl)ethyl]propan-2-amine
CID 103285192
2-(2-methylpentoxy)-N-propylbutan-1-amine
CID 103285571
N-[2-(4-methylcyclohexyl)oxy-2-(4-methylphenyl)ethyl]propan-1-amine
CID 63475863
N-[2-ethoxy-2-(4-methoxyphenyl)ethyl]propan-1-amine
CID 62108346
N-[2-(4-chlorophenyl)-2-propoxyethyl]propan-1-amine
CID 55036697
2-methyl-4-(4-methylphenyl)-N-propylbutan-1-amine
CID 64664775
2-methyl-N-[(1R)-1-(4-methylphenyl)ethyl]pentan-1-amine
CID 81350261
3-methyl-1-(4-methylphenyl)-N-propylhexan-1-amine
CID 63412327
3-methyl-4-propan-2-yloxy-N-propylbutan-1-amine
CID 81019972

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-methylpentoxy)-2-(4-methylphenyl)ethyl]propan-1-amine?
The IUPAC name of N-[2-(2-methylpentoxy)-2-(4-methylphenyl)ethyl]propan-1-amine (CID 103285227) is N-[2-(2-methylpentoxy)-2-(4-methylphenyl)ethyl]propan-1-amine.
What is the SMILES notation for N-[2-(2-methylpentoxy)-2-(4-methylphenyl)ethyl]propan-1-amine?
The canonical SMILES for N-[2-(2-methylpentoxy)-2-(4-methylphenyl)ethyl]propan-1-amine is CCCNCC(OCC(C)CCC)c1ccc(C)cc1.
What is the InChIKey of N-[2-(2-methylpentoxy)-2-(4-methylphenyl)ethyl]propan-1-amine?
The InChIKey is NHCPLMXJYQLWHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NO/c1-5-7-16(4)14-20-18(13-19-12-6-2)17-10-8-15(3)9-11-17/h8-11,16,18-19H,5-7,12-14H2,1-4H3.
What are the key properties of N-[2-(2-methylpentoxy)-2-(4-methylphenyl)ethyl]propan-1-amine?
N-[2-(2-methylpentoxy)-2-(4-methylphenyl)ethyl]propan-1-amine has a molecular weight of 277.45 g/mol, XLogP of 4.49, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-methylpentoxy)-2-(4-methylphenyl)ethyl]propan-1-amine is sourced from PubChem (CID 103285227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).