4-N-(2-bromo-4-methylacridin-9-yl)-1-N,1-N-diethylpentane-1,4-diamine;hydrochloride

C23H31BrClN3 — CID 21144133

IUPAC4-N-(2-bromo-4-methylacridin-9-yl)-1-N,1-N-diethylpentane-1,4-diamine;hydrochloride
SMILESCCN(CC)CCCC(C)Nc1c2ccccc2nc2c(C)cc(Br)cc12.Cl
InChIInChI=1S/C23H30BrN3.ClH/c1-5-27(6-2)13-9-10-17(4)25-23-19-11-7-8-12-21(19)26-22-16(3)14-18(24)15-20(22)23;/h7-8,11-12,14-15,17H,5-6,9-10,13H2,1-4H3,(H,25,26);1H
InChIKeyNBLJTBRKDHUSRD-UHFFFAOYSA-N
MW464.88 g/mol
LogP6.80
Rot. Bonds8

About 4-N-(2-bromo-4-methylacridin-9-yl)-1-N,1-N-diethylpentane-1,4-diamine;hydrochloride

4-N-(2-bromo-4-methylacridin-9-yl)-1-N,1-N-diethylpentane-1,4-diamine;hydrochloride (PubChem CID 21144133) has the molecular formula C23H31BrClN3 and a molecular weight of 464.88 g/mol. Its IUPAC name is 4-N-(2-bromo-4-methylacridin-9-yl)-1-N,1-N-diethylpentane-1,4-diamine;hydrochloride.

Molecular Properties

Compound Name4-N-(2-bromo-4-methylacridin-9-yl)-1-N,1-N-diethylpentane-1,4-diamine;hydrochloride
PubChem CID21144133
Molecular FormulaC23H31BrClN3
Molecular Weight464.88 g/mol
Exact Mass463.14
IUPAC Name4-N-(2-bromo-4-methylacridin-9-yl)-1-N,1-N-diethylpentane-1,4-diamine;hydrochloride
SMILESCCN(CC)CCCC(C)Nc1c2ccccc2nc2c(C)cc(Br)cc12.Cl
InChIInChI=1S/C23H30BrN3.ClH/c1-5-27(6-2)13-9-10-17(4)25-23-19-11-7-8-12-21(19)26-22-16(3)14-18(24)15-20(22)23;/h7-8,11-12,14-15,17H,5-6,9-10,13H2,1-4H3,(H,25,26);1H
InChIKeyNBLJTBRKDHUSRD-UHFFFAOYSA-N
XLogP6.80
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.88
LogP ≤ 56.80
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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Related Compounds

4-N-(3-chloroacridin-9-yl)-1-N,1-N-diethylpentane-1,4-diamine
CID 23422070
1-N,1-N-diethyl-4-N-(2-methylquinolin-4-yl)pentane-1,4-diamine
CID 112810281
4-N-(2-chloro-4-methylbenzo[c][2,7]naphthyridin-5-yl)-1-N,1-N-diethylpentane-1,4-diamine
CID 15946061
N-acridin-9-yl-1-cyclopropyl-N',N'-diethylbutane-1,4-diamine
CID 11152648
(4S)-1-N,1-N-diethyl-4-N-(2-tritioacridin-9-yl)heptane-1,4-diamine
CID 58869999
(4S)-1-N,1-N-diethyl-4-N-quinolin-2-ylpentane-1,4-diamine
CID 36691119
(4R)-1-N,1-N-diethyl-4-N-naphthalen-1-ylpentane-1,4-diamine
CID 129412307
(4S)-4-N-(6-chloro-2-methoxyacridin-9-yl)-1-N,1-N-diethylpentane-1,4-diamine;dihydrochloride
CID 76971372
(4S)-4-N-(6-chloro-2-methoxyacridin-9-yl)-1-N,1-N-diethylpentane-1,4-diamine;dihydrate;dihydrochloride
CID 6604502
1-N,1-N-diethyl-4-N-(7-methoxy-3-methylquinolin-4-yl)pentane-1,4-diamine
CID 3828202
(4S)-4-N-(6-bromoquinazolin-2-yl)-1-N,1-N-diethylpentane-1,4-diamine
CID 129385047
1-N,1-N-diethyl-4-N-(2-phenylquinazolin-4-yl)pentane-1,4-diamine;phosphoric acid
CID 131880768

Frequently Asked Questions

What is the IUPAC name of 4-N-(2-bromo-4-methylacridin-9-yl)-1-N,1-N-diethylpentane-1,4-diamine;hydrochloride?
The IUPAC name of 4-N-(2-bromo-4-methylacridin-9-yl)-1-N,1-N-diethylpentane-1,4-diamine;hydrochloride (CID 21144133) is 4-N-(2-bromo-4-methylacridin-9-yl)-1-N,1-N-diethylpentane-1,4-diamine;hydrochloride.
What is the SMILES notation for 4-N-(2-bromo-4-methylacridin-9-yl)-1-N,1-N-diethylpentane-1,4-diamine;hydrochloride?
The canonical SMILES for 4-N-(2-bromo-4-methylacridin-9-yl)-1-N,1-N-diethylpentane-1,4-diamine;hydrochloride is CCN(CC)CCCC(C)Nc1c2ccccc2nc2c(C)cc(Br)cc12.Cl.
What is the InChIKey of 4-N-(2-bromo-4-methylacridin-9-yl)-1-N,1-N-diethylpentane-1,4-diamine;hydrochloride?
The InChIKey is NBLJTBRKDHUSRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30BrN3.ClH/c1-5-27(6-2)13-9-10-17(4)25-23-19-11-7-8-12-21(19)26-22-16(3)14-18(24)15-20(22)23;/h7-8,11-12,14-15,17H,5-6,9-10,13H2,1-4H3,(H,25,26);1H.
What are the key properties of 4-N-(2-bromo-4-methylacridin-9-yl)-1-N,1-N-diethylpentane-1,4-diamine;hydrochloride?
4-N-(2-bromo-4-methylacridin-9-yl)-1-N,1-N-diethylpentane-1,4-diamine;hydrochloride has a molecular weight of 464.88 g/mol, XLogP of 6.80, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(2-bromo-4-methylacridin-9-yl)-1-N,1-N-diethylpentane-1,4-diamine;hydrochloride is sourced from PubChem (CID 21144133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).