N-octan-2-yl-3-(pyrrolidin-1-ylmethyl)aniline

C19H32N2 — CID 43691855

IUPACN-octan-2-yl-3-(pyrrolidin-1-ylmethyl)aniline
SMILESCCCCCCC(C)Nc1cccc(CN2CCCC2)c1
InChIInChI=1S/C19H32N2/c1-3-4-5-6-10-17(2)20-19-12-9-11-18(15-19)16-21-13-7-8-14-21/h9,11-12,15,17,20H,3-8,10,13-14,16H2,1-2H3
InChIKeyRECJFTZOHCXTGS-UHFFFAOYSA-N
MW288.48 g/mol
LogP5.05
Rot. Bonds9

About N-octan-2-yl-3-(pyrrolidin-1-ylmethyl)aniline

N-octan-2-yl-3-(pyrrolidin-1-ylmethyl)aniline (PubChem CID 43691855) has the molecular formula C19H32N2 and a molecular weight of 288.48 g/mol. Its IUPAC name is N-octan-2-yl-3-(pyrrolidin-1-ylmethyl)aniline.

Molecular Properties

Compound NameN-octan-2-yl-3-(pyrrolidin-1-ylmethyl)aniline
PubChem CID43691855
Molecular FormulaC19H32N2
Molecular Weight288.48 g/mol
Exact Mass288.26
IUPAC NameN-octan-2-yl-3-(pyrrolidin-1-ylmethyl)aniline
SMILESCCCCCCC(C)Nc1cccc(CN2CCCC2)c1
InChIInChI=1S/C19H32N2/c1-3-4-5-6-10-17(2)20-19-12-9-11-18(15-19)16-21-13-7-8-14-21/h9,11-12,15,17,20H,3-8,10,13-14,16H2,1-2H3
InChIKeyRECJFTZOHCXTGS-UHFFFAOYSA-N
XLogP5.05
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.48
LogP ≤ 55.05
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-octan-2-yl-3-(pyrrolidin-1-ylmethyl)aniline?
The IUPAC name of N-octan-2-yl-3-(pyrrolidin-1-ylmethyl)aniline (CID 43691855) is N-octan-2-yl-3-(pyrrolidin-1-ylmethyl)aniline.
What is the SMILES notation for N-octan-2-yl-3-(pyrrolidin-1-ylmethyl)aniline?
The canonical SMILES for N-octan-2-yl-3-(pyrrolidin-1-ylmethyl)aniline is CCCCCCC(C)Nc1cccc(CN2CCCC2)c1.
What is the InChIKey of N-octan-2-yl-3-(pyrrolidin-1-ylmethyl)aniline?
The InChIKey is RECJFTZOHCXTGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N2/c1-3-4-5-6-10-17(2)20-19-12-9-11-18(15-19)16-21-13-7-8-14-21/h9,11-12,15,17,20H,3-8,10,13-14,16H2,1-2H3.
What are the key properties of N-octan-2-yl-3-(pyrrolidin-1-ylmethyl)aniline?
N-octan-2-yl-3-(pyrrolidin-1-ylmethyl)aniline has a molecular weight of 288.48 g/mol, XLogP of 5.05, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-octan-2-yl-3-(pyrrolidin-1-ylmethyl)aniline is sourced from PubChem (CID 43691855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).