3-N-[4-[4-[bis(2-chloroethyl)amino]butoxy]acridin-9-yl]-4-methylbenzene-1,3-diamine

C28H32Cl2N4O — CID 11511829

IUPAC3-N-[4-[4-[bis(2-chloroethyl)amino]butoxy]acridin-9-yl]-4-methylbenzene-1,3-diamine
SMILESCc1ccc(N)cc1Nc1c2ccccc2nc2c(OCCCCN(CCCl)CCCl)cccc12
InChIInChI=1S/C28H32Cl2N4O/c1-20-11-12-21(31)19-25(20)33-27-22-7-2-3-9-24(22)32-28-23(27)8-6-10-26(28)35-18-5-4-15-34(16-13-29)17-14-30/h2-3,6-12,19H,4-5,13-18,31H2,1H3,(H,32,33)
InChIKeyPSXSJJASGORJIU-UHFFFAOYSA-N
MW511.50 g/mol
LogP6.96
Rot. Bonds12

About 3-N-[4-[4-[bis(2-chloroethyl)amino]butoxy]acridin-9-yl]-4-methylbenzene-1,3-diamine

3-N-[4-[4-[bis(2-chloroethyl)amino]butoxy]acridin-9-yl]-4-methylbenzene-1,3-diamine (PubChem CID 11511829) has the molecular formula C28H32Cl2N4O and a molecular weight of 511.50 g/mol. Its IUPAC name is 3-N-[4-[4-[bis(2-chloroethyl)amino]butoxy]acridin-9-yl]-4-methylbenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-[4-[4-[bis(2-chloroethyl)amino]butoxy]acridin-9-yl]-4-methylbenzene-1,3-diamine
PubChem CID11511829
Molecular FormulaC28H32Cl2N4O
Molecular Weight511.50 g/mol
Exact Mass510.20
IUPAC Name3-N-[4-[4-[bis(2-chloroethyl)amino]butoxy]acridin-9-yl]-4-methylbenzene-1,3-diamine
SMILESCc1ccc(N)cc1Nc1c2ccccc2nc2c(OCCCCN(CCCl)CCCl)cccc12
InChIInChI=1S/C28H32Cl2N4O/c1-20-11-12-21(31)19-25(20)33-27-22-7-2-3-9-24(22)32-28-23(27)8-6-10-26(28)35-18-5-4-15-34(16-13-29)17-14-30/h2-3,6-12,19H,4-5,13-18,31H2,1H3,(H,32,33)
InChIKeyPSXSJJASGORJIU-UHFFFAOYSA-N
XLogP6.96
TPSA63.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.50
LogP ≤ 56.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'amino_acridine_A(46)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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 3-N-[4-[4-[bis(2-chloroethyl)amino]butoxy]acridin-9-yl]-4-methylbenzene-1,3-diamine?
The IUPAC name of 3-N-[4-[4-[bis(2-chloroethyl)amino]butoxy]acridin-9-yl]-4-methylbenzene-1,3-diamine (CID 11511829) is 3-N-[4-[4-[bis(2-chloroethyl)amino]butoxy]acridin-9-yl]-4-methylbenzene-1,3-diamine.
What is the SMILES notation for 3-N-[4-[4-[bis(2-chloroethyl)amino]butoxy]acridin-9-yl]-4-methylbenzene-1,3-diamine?
The canonical SMILES for 3-N-[4-[4-[bis(2-chloroethyl)amino]butoxy]acridin-9-yl]-4-methylbenzene-1,3-diamine is Cc1ccc(N)cc1Nc1c2ccccc2nc2c(OCCCCN(CCCl)CCCl)cccc12.
What is the InChIKey of 3-N-[4-[4-[bis(2-chloroethyl)amino]butoxy]acridin-9-yl]-4-methylbenzene-1,3-diamine?
The InChIKey is PSXSJJASGORJIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32Cl2N4O/c1-20-11-12-21(31)19-25(20)33-27-22-7-2-3-9-24(22)32-28-23(27)8-6-10-26(28)35-18-5-4-15-34(16-13-29)17-14-30/h2-3,6-12,19H,4-5,13-18,31H2,1H3,(H,32,33).
What are the key properties of 3-N-[4-[4-[bis(2-chloroethyl)amino]butoxy]acridin-9-yl]-4-methylbenzene-1,3-diamine?
3-N-[4-[4-[bis(2-chloroethyl)amino]butoxy]acridin-9-yl]-4-methylbenzene-1,3-diamine has a molecular weight of 511.50 g/mol, XLogP of 6.96, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[4-[4-[bis(2-chloroethyl)amino]butoxy]acridin-9-yl]-4-methylbenzene-1,3-diamine is sourced from PubChem (CID 11511829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).