N-(3-methoxybutyl)-3-pentylaniline

C16H27NO — CID 163193867

IUPACN-(3-methoxybutyl)-3-pentylaniline
SMILESCCCCCc1cccc(NCCC(C)OC)c1
InChIInChI=1S/C16H27NO/c1-4-5-6-8-15-9-7-10-16(13-15)17-12-11-14(2)18-3/h7,9-10,13-14,17H,4-6,8,11-12H2,1-3H3
InChIKeyGHYHAUZUMMQILB-UHFFFAOYSA-N
MW249.40 g/mol
LogP4.26
Rot. Bonds9

About N-(3-methoxybutyl)-3-pentylaniline

N-(3-methoxybutyl)-3-pentylaniline (PubChem CID 163193867) has the molecular formula C16H27NO and a molecular weight of 249.40 g/mol. Its IUPAC name is N-(3-methoxybutyl)-3-pentylaniline.

Molecular Properties

Compound NameN-(3-methoxybutyl)-3-pentylaniline
PubChem CID163193867
Molecular FormulaC16H27NO
Molecular Weight249.40 g/mol
Exact Mass249.21
IUPAC NameN-(3-methoxybutyl)-3-pentylaniline
SMILESCCCCCc1cccc(NCCC(C)OC)c1
InChIInChI=1S/C16H27NO/c1-4-5-6-8-15-9-7-10-16(13-15)17-12-11-14(2)18-3/h7,9-10,13-14,17H,4-6,8,11-12H2,1-3H3
InChIKeyGHYHAUZUMMQILB-UHFFFAOYSA-N
XLogP4.26
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.40
LogP ≤ 54.26
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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Frequently Asked Questions

What is the IUPAC name of N-(3-methoxybutyl)-3-pentylaniline?
The IUPAC name of N-(3-methoxybutyl)-3-pentylaniline (CID 163193867) is N-(3-methoxybutyl)-3-pentylaniline.
What is the SMILES notation for N-(3-methoxybutyl)-3-pentylaniline?
The canonical SMILES for N-(3-methoxybutyl)-3-pentylaniline is CCCCCc1cccc(NCCC(C)OC)c1.
What is the InChIKey of N-(3-methoxybutyl)-3-pentylaniline?
The InChIKey is GHYHAUZUMMQILB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO/c1-4-5-6-8-15-9-7-10-16(13-15)17-12-11-14(2)18-3/h7,9-10,13-14,17H,4-6,8,11-12H2,1-3H3.
What are the key properties of N-(3-methoxybutyl)-3-pentylaniline?
N-(3-methoxybutyl)-3-pentylaniline has a molecular weight of 249.40 g/mol, XLogP of 4.26, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxybutyl)-3-pentylaniline is sourced from PubChem (CID 163193867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).