1-N-butyl-1-N-cyclopropyl-2-methylbenzene-1,4-diamine

C14H22N2 — CID 61440854

IUPAC1-N-butyl-1-N-cyclopropyl-2-methylbenzene-1,4-diamine
SMILESCCCCN(c1ccc(N)cc1C)C1CC1
InChIInChI=1S/C14H22N2/c1-3-4-9-16(13-6-7-13)14-8-5-12(15)10-11(14)2/h5,8,10,13H,3-4,6-7,9,15H2,1-2H3
InChIKeyOXGGQUHFFGXEKH-UHFFFAOYSA-N
MW218.34 g/mol
LogP3.35
Rot. Bonds5

About 1-N-butyl-1-N-cyclopropyl-2-methylbenzene-1,4-diamine

1-N-butyl-1-N-cyclopropyl-2-methylbenzene-1,4-diamine (PubChem CID 61440854) has the molecular formula C14H22N2 and a molecular weight of 218.34 g/mol. Its IUPAC name is 1-N-butyl-1-N-cyclopropyl-2-methylbenzene-1,4-diamine.

Molecular Properties

Compound Name1-N-butyl-1-N-cyclopropyl-2-methylbenzene-1,4-diamine
PubChem CID61440854
Molecular FormulaC14H22N2
Molecular Weight218.34 g/mol
Exact Mass218.18
IUPAC Name1-N-butyl-1-N-cyclopropyl-2-methylbenzene-1,4-diamine
SMILESCCCCN(c1ccc(N)cc1C)C1CC1
InChIInChI=1S/C14H22N2/c1-3-4-9-16(13-6-7-13)14-8-5-12(15)10-11(14)2/h5,8,10,13H,3-4,6-7,9,15H2,1-2H3
InChIKeyOXGGQUHFFGXEKH-UHFFFAOYSA-N
XLogP3.35
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.34
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-N-butyl-1-N-cyclopropyl-2-methylbenzene-1,4-diamine?
The IUPAC name of 1-N-butyl-1-N-cyclopropyl-2-methylbenzene-1,4-diamine (CID 61440854) is 1-N-butyl-1-N-cyclopropyl-2-methylbenzene-1,4-diamine.
What is the SMILES notation for 1-N-butyl-1-N-cyclopropyl-2-methylbenzene-1,4-diamine?
The canonical SMILES for 1-N-butyl-1-N-cyclopropyl-2-methylbenzene-1,4-diamine is CCCCN(c1ccc(N)cc1C)C1CC1.
What is the InChIKey of 1-N-butyl-1-N-cyclopropyl-2-methylbenzene-1,4-diamine?
The InChIKey is OXGGQUHFFGXEKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2/c1-3-4-9-16(13-6-7-13)14-8-5-12(15)10-11(14)2/h5,8,10,13H,3-4,6-7,9,15H2,1-2H3.
What are the key properties of 1-N-butyl-1-N-cyclopropyl-2-methylbenzene-1,4-diamine?
1-N-butyl-1-N-cyclopropyl-2-methylbenzene-1,4-diamine has a molecular weight of 218.34 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-butyl-1-N-cyclopropyl-2-methylbenzene-1,4-diamine is sourced from PubChem (CID 61440854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).