N-acridin-9-yl-1-cyclopropyl-N',N'-diethylbutane-1,4-diamine

C24H31N3 — CID 11152648

IUPACN-acridin-9-yl-1-cyclopropyl-N',N'-diethylbutane-1,4-diamine
SMILESCCN(CC)CCCC(Nc1c2ccccc2nc2ccccc12)C1CC1
InChIInChI=1S/C24H31N3/c1-3-27(4-2)17-9-14-21(18-15-16-18)26-24-19-10-5-7-12-22(19)25-23-13-8-6-11-20(23)24/h5-8,10-13,18,21H,3-4,9,14-17H2,1-2H3,(H,25,26)
InChIKeyOCMHNIZGOXAYRL-UHFFFAOYSA-N
MW361.53 g/mol
LogP5.70
Rot. Bonds9

About N-acridin-9-yl-1-cyclopropyl-N',N'-diethylbutane-1,4-diamine

N-acridin-9-yl-1-cyclopropyl-N',N'-diethylbutane-1,4-diamine (PubChem CID 11152648) has the molecular formula C24H31N3 and a molecular weight of 361.53 g/mol. Its IUPAC name is N-acridin-9-yl-1-cyclopropyl-N',N'-diethylbutane-1,4-diamine.

Molecular Properties

Compound NameN-acridin-9-yl-1-cyclopropyl-N',N'-diethylbutane-1,4-diamine
PubChem CID11152648
Molecular FormulaC24H31N3
Molecular Weight361.53 g/mol
Exact Mass361.25
IUPAC NameN-acridin-9-yl-1-cyclopropyl-N',N'-diethylbutane-1,4-diamine
SMILESCCN(CC)CCCC(Nc1c2ccccc2nc2ccccc12)C1CC1
InChIInChI=1S/C24H31N3/c1-3-27(4-2)17-9-14-21(18-15-16-18)26-24-19-10-5-7-12-22(19)25-23-13-8-6-11-20(23)24/h5-8,10-13,18,21H,3-4,9,14-17H2,1-2H3,(H,25,26)
InChIKeyOCMHNIZGOXAYRL-UHFFFAOYSA-N
XLogP5.70
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.53
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'amino_acridine_A(46)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-acridin-9-yl-1-cyclopropyl-N',N'-diethylbutane-1,4-diamine?
The IUPAC name of N-acridin-9-yl-1-cyclopropyl-N',N'-diethylbutane-1,4-diamine (CID 11152648) is N-acridin-9-yl-1-cyclopropyl-N',N'-diethylbutane-1,4-diamine.
What is the SMILES notation for N-acridin-9-yl-1-cyclopropyl-N',N'-diethylbutane-1,4-diamine?
The canonical SMILES for N-acridin-9-yl-1-cyclopropyl-N',N'-diethylbutane-1,4-diamine is CCN(CC)CCCC(Nc1c2ccccc2nc2ccccc12)C1CC1.
What is the InChIKey of N-acridin-9-yl-1-cyclopropyl-N',N'-diethylbutane-1,4-diamine?
The InChIKey is OCMHNIZGOXAYRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3/c1-3-27(4-2)17-9-14-21(18-15-16-18)26-24-19-10-5-7-12-22(19)25-23-13-8-6-11-20(23)24/h5-8,10-13,18,21H,3-4,9,14-17H2,1-2H3,(H,25,26).
What are the key properties of N-acridin-9-yl-1-cyclopropyl-N',N'-diethylbutane-1,4-diamine?
N-acridin-9-yl-1-cyclopropyl-N',N'-diethylbutane-1,4-diamine has a molecular weight of 361.53 g/mol, XLogP of 5.70, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-acridin-9-yl-1-cyclopropyl-N',N'-diethylbutane-1,4-diamine is sourced from PubChem (CID 11152648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).