2-methyl-4-(3-propylazetidin-1-yl)aniline

C13H20N2 — CID 79689114

IUPAC2-methyl-4-(3-propylazetidin-1-yl)aniline
SMILESCCCC1CN(c2ccc(N)c(C)c2)C1
InChIInChI=1S/C13H20N2/c1-3-4-11-8-15(9-11)12-5-6-13(14)10(2)7-12/h5-7,11H,3-4,8-9,14H2,1-2H3
InChIKeyHLHMQHCBILINEJ-UHFFFAOYSA-N
MW204.32 g/mol
LogP2.81
Rot. Bonds3

About 2-methyl-4-(3-propylazetidin-1-yl)aniline

2-methyl-4-(3-propylazetidin-1-yl)aniline (PubChem CID 79689114) has the molecular formula C13H20N2 and a molecular weight of 204.32 g/mol. Its IUPAC name is 2-methyl-4-(3-propylazetidin-1-yl)aniline.

Molecular Properties

Compound Name2-methyl-4-(3-propylazetidin-1-yl)aniline
PubChem CID79689114
Molecular FormulaC13H20N2
Molecular Weight204.32 g/mol
Exact Mass204.16
IUPAC Name2-methyl-4-(3-propylazetidin-1-yl)aniline
SMILESCCCC1CN(c2ccc(N)c(C)c2)C1
InChIInChI=1S/C13H20N2/c1-3-4-11-8-15(9-11)12-5-6-13(14)10(2)7-12/h5-7,11H,3-4,8-9,14H2,1-2H3
InChIKeyHLHMQHCBILINEJ-UHFFFAOYSA-N
XLogP2.81
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.32
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(3-propylazetidin-1-yl)aniline?
The IUPAC name of 2-methyl-4-(3-propylazetidin-1-yl)aniline (CID 79689114) is 2-methyl-4-(3-propylazetidin-1-yl)aniline.
What is the SMILES notation for 2-methyl-4-(3-propylazetidin-1-yl)aniline?
The canonical SMILES for 2-methyl-4-(3-propylazetidin-1-yl)aniline is CCCC1CN(c2ccc(N)c(C)c2)C1.
What is the InChIKey of 2-methyl-4-(3-propylazetidin-1-yl)aniline?
The InChIKey is HLHMQHCBILINEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2/c1-3-4-11-8-15(9-11)12-5-6-13(14)10(2)7-12/h5-7,11H,3-4,8-9,14H2,1-2H3.
What are the key properties of 2-methyl-4-(3-propylazetidin-1-yl)aniline?
2-methyl-4-(3-propylazetidin-1-yl)aniline has a molecular weight of 204.32 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(3-propylazetidin-1-yl)aniline is sourced from PubChem (CID 79689114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).