N-(3-aminopropyl)-N'-[3-[[3,3-dimethyl-4-[4-(methylamino)phenyl]-1,4-dihydroquinolin-2-ylidene]amino]propyl]butane-1,4-diamine

C28H44N6 — CID 135414258

IUPACN-(3-aminopropyl)-N'-[3-[[3,3-dimethyl-4-[4-(methylamino)phenyl]-1,4-dihydroquinolin-2-ylidene]amino]propyl]butane-1,4-diamine
SMILESCNc1ccc(C2c3ccccc3N/C(=N\CCCNCCCCNCCCN)C2(C)C)cc1
InChIInChI=1S/C28H44N6/c1-28(2)26(22-12-14-23(30-3)15-13-22)24-10-4-5-11-25(24)34-27(28)33-21-9-20-32-18-7-6-17-31-19-8-16-29/h4-5,10-15,26,30-32H,6-9,16-21,29H2,1-3H3,(H,33,34)
InChIKeyVMNAOIVVYYAQNH-UHFFFAOYSA-N
MW464.70 g/mol
LogP4.41
Rot. Bonds14

About N-(3-aminopropyl)-N'-[3-[[3,3-dimethyl-4-[4-(methylamino)phenyl]-1,4-dihydroquinolin-2-ylidene]amino]propyl]butane-1,4-diamine

N-(3-aminopropyl)-N'-[3-[[3,3-dimethyl-4-[4-(methylamino)phenyl]-1,4-dihydroquinolin-2-ylidene]amino]propyl]butane-1,4-diamine (PubChem CID 135414258) has the molecular formula C28H44N6 and a molecular weight of 464.70 g/mol. Its IUPAC name is N-(3-aminopropyl)-N'-[3-[[3,3-dimethyl-4-[4-(methylamino)phenyl]-1,4-dihydroquinolin-2-ylidene]amino]propyl]butane-1,4-diamine.

Molecular Properties

Compound NameN-(3-aminopropyl)-N'-[3-[[3,3-dimethyl-4-[4-(methylamino)phenyl]-1,4-dihydroquinolin-2-ylidene]amino]propyl]butane-1,4-diamine
PubChem CID135414258
Molecular FormulaC28H44N6
Molecular Weight464.70 g/mol
Exact Mass464.36
IUPAC NameN-(3-aminopropyl)-N'-[3-[[3,3-dimethyl-4-[4-(methylamino)phenyl]-1,4-dihydroquinolin-2-ylidene]amino]propyl]butane-1,4-diamine
SMILESCNc1ccc(C2c3ccccc3N/C(=N\CCCNCCCCNCCCN)C2(C)C)cc1
InChIInChI=1S/C28H44N6/c1-28(2)26(22-12-14-23(30-3)15-13-22)24-10-4-5-11-25(24)34-27(28)33-21-9-20-32-18-7-6-17-31-19-8-16-29/h4-5,10-15,26,30-32H,6-9,16-21,29H2,1-3H3,(H,33,34)
InChIKeyVMNAOIVVYYAQNH-UHFFFAOYSA-N
XLogP4.41
TPSA86.50 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.70
LogP ≤ 54.41
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

Monometacrine
CID 145765
N-(4-methylphenyl)-3,4-dihydroquinolin-2-amine
CID 780384
N-[1-(4,5-dihydro-1H-imidazol-2-yl)ethyl]-2-phenylaniline
CID 11140033
(2S,3R)-2-(4,5-dihydro-1H-imidazol-2-yl)-1,3-dimethyl-3,4-dihydro-2H-quinoline
CID 44286339
N-(2-cyclohexylethyl)-4-methyl-3,4-dihydro-1H-quinazolin-2-imine
CID 136152965
N'-[3-[[(6aS,13aS)-6a,8,13-trimethyl-5,7,8,13a-tetrahydroquinolino[4,3-b][1]benzazepin-6-ylidene]amino]propyl]-N-(3-aminopropyl)butane-1,4-diamine
CID 136184485
N2-(3-((4-((3-Aminopropyl)amino)butyl)amino)propyl)-N4,3,3-trimethyl-N4-phenyl-3,4-dihydroquinoline-2,4-diamine
CID 135491824
9,9-Dimethyl-10-(2-methyl-3,4-dihydro-2H-pyrrol-5-yl)-9,10-dihydroacridine--hydrogen chloride (1/1)
CID 3044166
(2S,3R)-2-(4,5-dihydro-1H-imidazol-2-yl)-3-methyl-1,2,3,4-tetrahydroquinoline
CID 44286492
N'-[3-[[(6aS,8R,12bS)-6a,8-dimethyl-9-(methylamino)-5,7,8,12b-tetrahydrobenzo[k]phenanthridin-6-ylidene]amino]propyl]-N-(3-aminopropyl)butane-1,4-diamine
CID 135461126
N-benzyl-3,4-dihydroquinolin-2-amine
CID 135401669
(1S,10S)-24-methyl-3,12,21,24-tetrazahexacyclo[9.7.3.32,10.01,10.04,9.013,18]tetracosa-2,4,6,8,11(21),13,15,17-octaene
CID 102065513

Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-N'-[3-[[3,3-dimethyl-4-[4-(methylamino)phenyl]-1,4-dihydroquinolin-2-ylidene]amino]propyl]butane-1,4-diamine?
The IUPAC name of N-(3-aminopropyl)-N'-[3-[[3,3-dimethyl-4-[4-(methylamino)phenyl]-1,4-dihydroquinolin-2-ylidene]amino]propyl]butane-1,4-diamine (CID 135414258) is N-(3-aminopropyl)-N'-[3-[[3,3-dimethyl-4-[4-(methylamino)phenyl]-1,4-dihydroquinolin-2-ylidene]amino]propyl]butane-1,4-diamine.
What is the SMILES notation for N-(3-aminopropyl)-N'-[3-[[3,3-dimethyl-4-[4-(methylamino)phenyl]-1,4-dihydroquinolin-2-ylidene]amino]propyl]butane-1,4-diamine?
The canonical SMILES for N-(3-aminopropyl)-N'-[3-[[3,3-dimethyl-4-[4-(methylamino)phenyl]-1,4-dihydroquinolin-2-ylidene]amino]propyl]butane-1,4-diamine is CNc1ccc(C2c3ccccc3N/C(=N\CCCNCCCCNCCCN)C2(C)C)cc1.
What is the InChIKey of N-(3-aminopropyl)-N'-[3-[[3,3-dimethyl-4-[4-(methylamino)phenyl]-1,4-dihydroquinolin-2-ylidene]amino]propyl]butane-1,4-diamine?
The InChIKey is VMNAOIVVYYAQNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44N6/c1-28(2)26(22-12-14-23(30-3)15-13-22)24-10-4-5-11-25(24)34-27(28)33-21-9-20-32-18-7-6-17-31-19-8-16-29/h4-5,10-15,26,30-32H,6-9,16-21,29H2,1-3H3,(H,33,34).
What are the key properties of N-(3-aminopropyl)-N'-[3-[[3,3-dimethyl-4-[4-(methylamino)phenyl]-1,4-dihydroquinolin-2-ylidene]amino]propyl]butane-1,4-diamine?
N-(3-aminopropyl)-N'-[3-[[3,3-dimethyl-4-[4-(methylamino)phenyl]-1,4-dihydroquinolin-2-ylidene]amino]propyl]butane-1,4-diamine has a molecular weight of 464.70 g/mol, XLogP of 4.41, 14 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-N'-[3-[[3,3-dimethyl-4-[4-(methylamino)phenyl]-1,4-dihydroquinolin-2-ylidene]amino]propyl]butane-1,4-diamine is sourced from PubChem (CID 135414258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).