N-acridin-9-yl-N'-(cyclopropylmethyl)-N'-methylbutane-1,4-diamine

C22H27N3 — CID 71471830

IUPACN-acridin-9-yl-N'-(cyclopropylmethyl)-N'-methylbutane-1,4-diamine
SMILESCN(CCCCNc1c2ccccc2nc2ccccc12)CC1CC1
InChIInChI=1S/C22H27N3/c1-25(16-17-12-13-17)15-7-6-14-23-22-18-8-2-4-10-20(18)24-21-11-5-3-9-19(21)22/h2-5,8-11,17H,6-7,12-16H2,1H3,(H,23,24)
InChIKeyXFMOSJMURXPJDV-UHFFFAOYSA-N
MW333.48 g/mol
LogP4.92
Rot. Bonds8

About N-acridin-9-yl-N'-(cyclopropylmethyl)-N'-methylbutane-1,4-diamine

N-acridin-9-yl-N'-(cyclopropylmethyl)-N'-methylbutane-1,4-diamine (PubChem CID 71471830) has the molecular formula C22H27N3 and a molecular weight of 333.48 g/mol. Its IUPAC name is N-acridin-9-yl-N'-(cyclopropylmethyl)-N'-methylbutane-1,4-diamine.

Molecular Properties

Compound NameN-acridin-9-yl-N'-(cyclopropylmethyl)-N'-methylbutane-1,4-diamine
PubChem CID71471830
Molecular FormulaC22H27N3
Molecular Weight333.48 g/mol
Exact Mass333.22
IUPAC NameN-acridin-9-yl-N'-(cyclopropylmethyl)-N'-methylbutane-1,4-diamine
SMILESCN(CCCCNc1c2ccccc2nc2ccccc12)CC1CC1
InChIInChI=1S/C22H27N3/c1-25(16-17-12-13-17)15-7-6-14-23-22-18-8-2-4-10-20(18)24-21-11-5-3-9-19(21)22/h2-5,8-11,17H,6-7,12-16H2,1H3,(H,23,24)
InChIKeyXFMOSJMURXPJDV-UHFFFAOYSA-N
XLogP4.92
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.48
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'amino_acridine_A(46)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-N'-(cyclopropylmethyl)-N'-methylbutane-1,4-diamine?
The IUPAC name of N-acridin-9-yl-N'-(cyclopropylmethyl)-N'-methylbutane-1,4-diamine (CID 71471830) is N-acridin-9-yl-N'-(cyclopropylmethyl)-N'-methylbutane-1,4-diamine.
What is the SMILES notation for N-acridin-9-yl-N'-(cyclopropylmethyl)-N'-methylbutane-1,4-diamine?
The canonical SMILES for N-acridin-9-yl-N'-(cyclopropylmethyl)-N'-methylbutane-1,4-diamine is CN(CCCCNc1c2ccccc2nc2ccccc12)CC1CC1.
What is the InChIKey of N-acridin-9-yl-N'-(cyclopropylmethyl)-N'-methylbutane-1,4-diamine?
The InChIKey is XFMOSJMURXPJDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3/c1-25(16-17-12-13-17)15-7-6-14-23-22-18-8-2-4-10-20(18)24-21-11-5-3-9-19(21)22/h2-5,8-11,17H,6-7,12-16H2,1H3,(H,23,24).
What are the key properties of N-acridin-9-yl-N'-(cyclopropylmethyl)-N'-methylbutane-1,4-diamine?
N-acridin-9-yl-N'-(cyclopropylmethyl)-N'-methylbutane-1,4-diamine has a molecular weight of 333.48 g/mol, XLogP of 4.92, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-acridin-9-yl-N'-(cyclopropylmethyl)-N'-methylbutane-1,4-diamine is sourced from PubChem (CID 71471830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).