[3-amino-5-[[4-[4-[bis(2-chloroethyl)amino]butoxy]acridin-9-yl]amino]phenyl]methanol;hydrochloride

C28H33Cl3N4O2 — CID 11592180

IUPAC[3-amino-5-[[4-[4-[bis(2-chloroethyl)amino]butoxy]acridin-9-yl]amino]phenyl]methanol;hydrochloride
SMILESCl.Nc1cc(CO)cc(Nc2c3ccccc3nc3c(OCCCCN(CCCl)CCCl)cccc23)c1
InChIInChI=1S/C28H32Cl2N4O2.ClH/c29-10-13-34(14-11-30)12-3-4-15-36-26-9-5-7-24-27(23-6-1-2-8-25(23)33-28(24)26)32-22-17-20(19-35)16-21(31)18-22;/h1-2,5-9,16-18,35H,3-4,10-15,19,31H2,(H,32,33);1H
InChIKeyCUHXCSHNZVVUAW-UHFFFAOYSA-N
MW563.96 g/mol
LogP6.57
Rot. Bonds13

About [3-amino-5-[[4-[4-[bis(2-chloroethyl)amino]butoxy]acridin-9-yl]amino]phenyl]methanol;hydrochloride

[3-amino-5-[[4-[4-[bis(2-chloroethyl)amino]butoxy]acridin-9-yl]amino]phenyl]methanol;hydrochloride (PubChem CID 11592180) has the molecular formula C28H33Cl3N4O2 and a molecular weight of 563.96 g/mol. Its IUPAC name is [3-amino-5-[[4-[4-[bis(2-chloroethyl)amino]butoxy]acridin-9-yl]amino]phenyl]methanol;hydrochloride.

Molecular Properties

Compound Name[3-amino-5-[[4-[4-[bis(2-chloroethyl)amino]butoxy]acridin-9-yl]amino]phenyl]methanol;hydrochloride
PubChem CID11592180
Molecular FormulaC28H33Cl3N4O2
Molecular Weight563.96 g/mol
Exact Mass562.17
IUPAC Name[3-amino-5-[[4-[4-[bis(2-chloroethyl)amino]butoxy]acridin-9-yl]amino]phenyl]methanol;hydrochloride
SMILESCl.Nc1cc(CO)cc(Nc2c3ccccc3nc3c(OCCCCN(CCCl)CCCl)cccc23)c1
InChIInChI=1S/C28H32Cl2N4O2.ClH/c29-10-13-34(14-11-30)12-3-4-15-36-26-9-5-7-24-27(23-6-1-2-8-25(23)33-28(24)26)32-22-17-20(19-35)16-21(31)18-22;/h1-2,5-9,16-18,35H,3-4,10-15,19,31H2,(H,32,33);1H
InChIKeyCUHXCSHNZVVUAW-UHFFFAOYSA-N
XLogP6.57
TPSA83.64 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.96
LogP ≤ 56.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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'}

Analyze [3-amino-5-[[4-[4-[bis(2-chloroethyl)amino]butoxy]acridin-9-yl]amino]phenyl]methanol;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-N-[4-[2-[bis(2-chloroethyl)amino]ethoxy]acridin-9-yl]-4-methoxybenzene-1,3-diamine
CID 11685225
N-[4-[4-[bis(2-chloroethyl)amino]butoxy]phenyl]acridin-9-amine
CID 45272501
[3,5-bis(acridin-9-ylamino)phenyl]methanol
CID 10368395
2-acridin-4-yloxy-N,N-bis(2-chloroethyl)ethanamine;hydrochloride
CID 11661283
[3-(acridin-1-ylamino)-5-aminophenyl]methanol
CID 54032785
9-[3-[[4-[bis(2-chloroethyl)amino]phenyl]carbamoylamino]-5-(hydroxymethyl)anilino]-N-methylacridine-4-carboxamide
CID 87746997
4-(benzo[c]acridin-7-ylamino)-2-[bis(2-chloroethyl)aminomethyl]phenol;dihydrochloride
CID 21144145
9-[3-[4-[bis(2-chloroethyl)amino]butoxy]anilino]-N-[2-(dimethylamino)ethyl]-5-methylacridine-4-carboxamide;9-[4-[4-[bis(2-chloroethyl)amino]butoxy]anilino]-N-[2-(dimethylamino)ethyl]-5-methylacridine-4-carboxamide;9-[4-[2-[bis(2-chloroethyl)amino]ethoxy]anilino]-N-[2-(dimethylamino)ethyl]-5-methylacridine-4-carboxamide;9-[3-[bis(2-chloroethyl)aminomethyl]anilino]-N-[2-(dimethylamino)ethyl]-5-methylacridine-4-carboxamide;N-[3-[bis(2-chloroethyl)aminomethyl]phenyl]acridin-9-amine;N-[4-[bis(2-chloroethyl)aminomethyl]phenyl]acridin-9-amine
CID 158860940
[3-(acridin-9-ylamino)-5-aminophenyl]methyl N-methylcarbamate
CID 10248698
2-[3-(acridin-9-ylamino)-5-(hydroxymethyl)anilino]acetic acid
CID 18962347
N-[2-[7-[2-(acridin-9-ylamino)phenoxy]heptoxy]phenyl]acridin-9-amine;hydrochloride
CID 90680004
N-[2-[9-[2-(acridin-9-ylamino)phenoxy]nonoxy]phenyl]acridin-9-amine;dihydrochloride
CID 138401067

Frequently Asked Questions

What is the IUPAC name of [3-amino-5-[[4-[4-[bis(2-chloroethyl)amino]butoxy]acridin-9-yl]amino]phenyl]methanol;hydrochloride?
The IUPAC name of [3-amino-5-[[4-[4-[bis(2-chloroethyl)amino]butoxy]acridin-9-yl]amino]phenyl]methanol;hydrochloride (CID 11592180) is [3-amino-5-[[4-[4-[bis(2-chloroethyl)amino]butoxy]acridin-9-yl]amino]phenyl]methanol;hydrochloride.
What is the SMILES notation for [3-amino-5-[[4-[4-[bis(2-chloroethyl)amino]butoxy]acridin-9-yl]amino]phenyl]methanol;hydrochloride?
The canonical SMILES for [3-amino-5-[[4-[4-[bis(2-chloroethyl)amino]butoxy]acridin-9-yl]amino]phenyl]methanol;hydrochloride is Cl.Nc1cc(CO)cc(Nc2c3ccccc3nc3c(OCCCCN(CCCl)CCCl)cccc23)c1.
What is the InChIKey of [3-amino-5-[[4-[4-[bis(2-chloroethyl)amino]butoxy]acridin-9-yl]amino]phenyl]methanol;hydrochloride?
The InChIKey is CUHXCSHNZVVUAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32Cl2N4O2.ClH/c29-10-13-34(14-11-30)12-3-4-15-36-26-9-5-7-24-27(23-6-1-2-8-25(23)33-28(24)26)32-22-17-20(19-35)16-21(31)18-22;/h1-2,5-9,16-18,35H,3-4,10-15,19,31H2,(H,32,33);1H.
What are the key properties of [3-amino-5-[[4-[4-[bis(2-chloroethyl)amino]butoxy]acridin-9-yl]amino]phenyl]methanol;hydrochloride?
[3-amino-5-[[4-[4-[bis(2-chloroethyl)amino]butoxy]acridin-9-yl]amino]phenyl]methanol;hydrochloride has a molecular weight of 563.96 g/mol, XLogP of 6.57, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-5-[[4-[4-[bis(2-chloroethyl)amino]butoxy]acridin-9-yl]amino]phenyl]methanol;hydrochloride is sourced from PubChem (CID 11592180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).