4-(4-cyclopropylpiperazin-1-yl)-3-methylaniline

C14H21N3 — CID 61440602

IUPAC4-(4-cyclopropylpiperazin-1-yl)-3-methylaniline
SMILESCc1cc(N)ccc1N1CCN(C2CC2)CC1
InChIInChI=1S/C14H21N3/c1-11-10-12(15)2-5-14(11)17-8-6-16(7-9-17)13-3-4-13/h2,5,10,13H,3-4,6-9,15H2,1H3
InChIKeyWSXURIGDIBZCHH-UHFFFAOYSA-N
MW231.34 g/mol
LogP1.86
Rot. Bonds2

About 4-(4-cyclopropylpiperazin-1-yl)-3-methylaniline

4-(4-cyclopropylpiperazin-1-yl)-3-methylaniline (PubChem CID 61440602) has the molecular formula C14H21N3 and a molecular weight of 231.34 g/mol. Its IUPAC name is 4-(4-cyclopropylpiperazin-1-yl)-3-methylaniline.

Molecular Properties

Compound Name4-(4-cyclopropylpiperazin-1-yl)-3-methylaniline
PubChem CID61440602
Molecular FormulaC14H21N3
Molecular Weight231.34 g/mol
Exact Mass231.17
IUPAC Name4-(4-cyclopropylpiperazin-1-yl)-3-methylaniline
SMILESCc1cc(N)ccc1N1CCN(C2CC2)CC1
InChIInChI=1S/C14H21N3/c1-11-10-12(15)2-5-14(11)17-8-6-16(7-9-17)13-3-4-13/h2,5,10,13H,3-4,6-9,15H2,1H3
InChIKeyWSXURIGDIBZCHH-UHFFFAOYSA-N
XLogP1.86
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 4-(4-cyclopropylpiperazin-1-yl)-3-methylaniline?
The IUPAC name of 4-(4-cyclopropylpiperazin-1-yl)-3-methylaniline (CID 61440602) is 4-(4-cyclopropylpiperazin-1-yl)-3-methylaniline.
What is the SMILES notation for 4-(4-cyclopropylpiperazin-1-yl)-3-methylaniline?
The canonical SMILES for 4-(4-cyclopropylpiperazin-1-yl)-3-methylaniline is Cc1cc(N)ccc1N1CCN(C2CC2)CC1.
What is the InChIKey of 4-(4-cyclopropylpiperazin-1-yl)-3-methylaniline?
The InChIKey is WSXURIGDIBZCHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3/c1-11-10-12(15)2-5-14(11)17-8-6-16(7-9-17)13-3-4-13/h2,5,10,13H,3-4,6-9,15H2,1H3.
What are the key properties of 4-(4-cyclopropylpiperazin-1-yl)-3-methylaniline?
4-(4-cyclopropylpiperazin-1-yl)-3-methylaniline has a molecular weight of 231.34 g/mol, XLogP of 1.86, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-cyclopropylpiperazin-1-yl)-3-methylaniline is sourced from PubChem (CID 61440602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).