4-(benzo[c]acridin-7-ylamino)-2-[bis(2-chloroethyl)aminomethyl]phenol;dihydrochloride

C28H27Cl4N3O — CID 21144145

IUPAC4-(benzo[c]acridin-7-ylamino)-2-[bis(2-chloroethyl)aminomethyl]phenol;dihydrochloride
SMILESCl.Cl.Oc1ccc(Nc2c3ccccc3nc3c2ccc2ccccc23)cc1CN(CCCl)CCCl
InChIInChI=1S/C28H25Cl2N3O.2ClH/c29-13-15-33(16-14-30)18-20-17-21(10-12-26(20)34)31-28-23-7-3-4-8-25(23)32-27-22-6-2-1-5-19(22)9-11-24(27)28;;/h1-12,17,34H,13-16,18H2,(H,31,32);2*1H
InChIKeyUESTVZXEKGSKTO-UHFFFAOYSA-N
MW563.36 g/mol
LogP8.11
Rot. Bonds8

About 4-(benzo[c]acridin-7-ylamino)-2-[bis(2-chloroethyl)aminomethyl]phenol;dihydrochloride

4-(benzo[c]acridin-7-ylamino)-2-[bis(2-chloroethyl)aminomethyl]phenol;dihydrochloride (PubChem CID 21144145) has the molecular formula C28H27Cl4N3O and a molecular weight of 563.36 g/mol. Its IUPAC name is 4-(benzo[c]acridin-7-ylamino)-2-[bis(2-chloroethyl)aminomethyl]phenol;dihydrochloride.

Molecular Properties

Compound Name4-(benzo[c]acridin-7-ylamino)-2-[bis(2-chloroethyl)aminomethyl]phenol;dihydrochloride
PubChem CID21144145
Molecular FormulaC28H27Cl4N3O
Molecular Weight563.36 g/mol
Exact Mass561.09
IUPAC Name4-(benzo[c]acridin-7-ylamino)-2-[bis(2-chloroethyl)aminomethyl]phenol;dihydrochloride
SMILESCl.Cl.Oc1ccc(Nc2c3ccccc3nc3c2ccc2ccccc23)cc1CN(CCCl)CCCl
InChIInChI=1S/C28H25Cl2N3O.2ClH/c29-13-15-33(16-14-30)18-20-17-21(10-12-26(20)34)31-28-23-7-3-4-8-25(23)32-27-22-6-2-1-5-19(22)9-11-24(27)28;;/h1-12,17,34H,13-16,18H2,(H,31,32);2*1H
InChIKeyUESTVZXEKGSKTO-UHFFFAOYSA-N
XLogP8.11
TPSA48.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.36
LogP ≤ 58.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'amino_acridine_A(46)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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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-amino-5-[[4-[4-[bis(2-chloroethyl)amino]butoxy]acridin-9-yl]amino]phenyl]methanol;hydrochloride
CID 11592180
4-[[7-chloro-3-(ethylaminomethyl)-2-methylquinolin-4-yl]amino]-2-(diethylaminomethyl)phenol
CID 12527854
9-[[4-[bis(2-chloroethyl)amino]phenyl]carbamoylamino]acridine-4-carboxylic acid
CID 87746196
9-[3-[[4-[bis(2-chloroethyl)amino]phenyl]carbamoylamino]-5-(hydroxymethyl)anilino]-N-methylacridine-4-carboxamide
CID 87746997
2-[2-methyl-4-(naphthalen-2-ylamino)quinolin-3-yl]acetic acid
CID 110435391
N-[4-(benzo[b][1,10]phenanthrolin-7-ylamino)phenyl]benzenesulfonamide
CID 10050670
N-[4-(benzo[b][1,8]phenanthrolin-7-ylamino)phenyl]methanesulfonamide
CID 10409541
4-[(6-chloro-2-methoxyacridin-9-yl)amino]-2-ethylphenol
CID 155402944
[3,5-bis(acridin-9-ylamino)phenyl]methanol
CID 10368395
4-(acridin-9-ylamino)-3-chlorophenol
CID 171978533

Frequently Asked Questions

What is the IUPAC name of 4-(benzo[c]acridin-7-ylamino)-2-[bis(2-chloroethyl)aminomethyl]phenol;dihydrochloride?
The IUPAC name of 4-(benzo[c]acridin-7-ylamino)-2-[bis(2-chloroethyl)aminomethyl]phenol;dihydrochloride (CID 21144145) is 4-(benzo[c]acridin-7-ylamino)-2-[bis(2-chloroethyl)aminomethyl]phenol;dihydrochloride.
What is the SMILES notation for 4-(benzo[c]acridin-7-ylamino)-2-[bis(2-chloroethyl)aminomethyl]phenol;dihydrochloride?
The canonical SMILES for 4-(benzo[c]acridin-7-ylamino)-2-[bis(2-chloroethyl)aminomethyl]phenol;dihydrochloride is Cl.Cl.Oc1ccc(Nc2c3ccccc3nc3c2ccc2ccccc23)cc1CN(CCCl)CCCl.
What is the InChIKey of 4-(benzo[c]acridin-7-ylamino)-2-[bis(2-chloroethyl)aminomethyl]phenol;dihydrochloride?
The InChIKey is UESTVZXEKGSKTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25Cl2N3O.2ClH/c29-13-15-33(16-14-30)18-20-17-21(10-12-26(20)34)31-28-23-7-3-4-8-25(23)32-27-22-6-2-1-5-19(22)9-11-24(27)28;;/h1-12,17,34H,13-16,18H2,(H,31,32);2*1H.
What are the key properties of 4-(benzo[c]acridin-7-ylamino)-2-[bis(2-chloroethyl)aminomethyl]phenol;dihydrochloride?
4-(benzo[c]acridin-7-ylamino)-2-[bis(2-chloroethyl)aminomethyl]phenol;dihydrochloride has a molecular weight of 563.36 g/mol, XLogP of 8.11, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzo[c]acridin-7-ylamino)-2-[bis(2-chloroethyl)aminomethyl]phenol;dihydrochloride is sourced from PubChem (CID 21144145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).