N-butyl-3-methoxy-5-pentylaniline

C16H27NO — CID 91222898

IUPACN-butyl-3-methoxy-5-pentylaniline
SMILESCCCCCc1cc(NCCCC)cc(OC)c1
InChIInChI=1S/C16H27NO/c1-4-6-8-9-14-11-15(17-10-7-5-2)13-16(12-14)18-3/h11-13,17H,4-10H2,1-3H3
InChIKeyBNDPECPCZMCOPL-UHFFFAOYSA-N
MW249.40 g/mol
LogP4.64
Rot. Bonds9

About N-butyl-3-methoxy-5-pentylaniline

N-butyl-3-methoxy-5-pentylaniline (PubChem CID 91222898) has the molecular formula C16H27NO and a molecular weight of 249.40 g/mol. Its IUPAC name is N-butyl-3-methoxy-5-pentylaniline.

Molecular Properties

Compound NameN-butyl-3-methoxy-5-pentylaniline
PubChem CID91222898
Molecular FormulaC16H27NO
Molecular Weight249.40 g/mol
Exact Mass249.21
IUPAC NameN-butyl-3-methoxy-5-pentylaniline
SMILESCCCCCc1cc(NCCCC)cc(OC)c1
InChIInChI=1S/C16H27NO/c1-4-6-8-9-14-11-15(17-10-7-5-2)13-16(12-14)18-3/h11-13,17H,4-10H2,1-3H3
InChIKeyBNDPECPCZMCOPL-UHFFFAOYSA-N
XLogP4.64
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 ≤ 54.64
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-butyl-3-methoxy-5-pentylaniline?
The IUPAC name of N-butyl-3-methoxy-5-pentylaniline (CID 91222898) is N-butyl-3-methoxy-5-pentylaniline.
What is the SMILES notation for N-butyl-3-methoxy-5-pentylaniline?
The canonical SMILES for N-butyl-3-methoxy-5-pentylaniline is CCCCCc1cc(NCCCC)cc(OC)c1.
What is the InChIKey of N-butyl-3-methoxy-5-pentylaniline?
The InChIKey is BNDPECPCZMCOPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO/c1-4-6-8-9-14-11-15(17-10-7-5-2)13-16(12-14)18-3/h11-13,17H,4-10H2,1-3H3.
What are the key properties of N-butyl-3-methoxy-5-pentylaniline?
N-butyl-3-methoxy-5-pentylaniline has a molecular weight of 249.40 g/mol, XLogP of 4.64, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-3-methoxy-5-pentylaniline is sourced from PubChem (CID 91222898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).