N,N'-bis(6-butyl-2-methylquinolin-4-yl)butane-1,4-diamine

C32H42N4 — CID 58807116

IUPACN,N'-bis(6-butyl-2-methylquinolin-4-yl)butane-1,4-diamine
SMILESCCCCc1ccc2nc(C)cc(NCCCCNc3cc(C)nc4ccc(CCCC)cc34)c2c1
InChIInChI=1S/C32H42N4/c1-5-7-11-25-13-15-29-27(21-25)31(19-23(3)35-29)33-17-9-10-18-34-32-20-24(4)36-30-16-14-26(12-8-6-2)22-28(30)32/h13-16,19-22H,5-12,17-18H2,1-4H3,(H,33,35)(H,34,36)
InChIKeyJAGUEDROOJQHNN-UHFFFAOYSA-N
MW482.72 g/mol
LogP8.39
Rot. Bonds13

About N,N'-bis(6-butyl-2-methylquinolin-4-yl)butane-1,4-diamine

N,N'-bis(6-butyl-2-methylquinolin-4-yl)butane-1,4-diamine (PubChem CID 58807116) has the molecular formula C32H42N4 and a molecular weight of 482.72 g/mol. Its IUPAC name is N,N'-bis(6-butyl-2-methylquinolin-4-yl)butane-1,4-diamine.

Molecular Properties

Compound NameN,N'-bis(6-butyl-2-methylquinolin-4-yl)butane-1,4-diamine
PubChem CID58807116
Molecular FormulaC32H42N4
Molecular Weight482.72 g/mol
Exact Mass482.34
IUPAC NameN,N'-bis(6-butyl-2-methylquinolin-4-yl)butane-1,4-diamine
SMILESCCCCc1ccc2nc(C)cc(NCCCCNc3cc(C)nc4ccc(CCCC)cc34)c2c1
InChIInChI=1S/C32H42N4/c1-5-7-11-25-13-15-29-27(21-25)31(19-23(3)35-29)33-17-9-10-18-34-32-20-24(4)36-30-16-14-26(12-8-6-2)22-28(30)32/h13-16,19-22H,5-12,17-18H2,1-4H3,(H,33,35)(H,34,36)
InChIKeyJAGUEDROOJQHNN-UHFFFAOYSA-N
XLogP8.39
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.72
LogP ≤ 58.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(hexylamino)-2-methylquinolin-6-ol
CID 22417914
bis(N,N'-bis(2-methylquinolin-4-yl)decane-1,10-diamine);bis(N,N'-bis(2-methylquinolin-4-yl)dodecane-1,12-diamine);hydrate
CID 158378182
6-butyl-2-methylquinoline-4-carboxylic acid
CID 4572965
6-butyl-2-methylquinoline-4-carbonitrile
CID 82573302
N-(3-butoxypropyl)-2-methylquinolin-4-amine
CID 112810282
N-(4-chlorobutyl)-2-methylquinolin-4-amine
CID 106845127
6-butyl-2,3-dimethylquinolin-4-amine
CID 62202924
6-[(6-fluoro-2-methylquinolin-4-yl)amino]hexan-1-ol
CID 133434438
N-(2,6-dimethylquinolin-4-yl)-N'-(6-methoxy-2-methylquinolin-4-yl)pentane-1,5-diamine
CID 11407724
2,6-diethyl-N-propylquinolin-4-amine
CID 63479884
4-[2-[(2-methylquinolin-4-yl)amino]ethyl]phenol
CID 61238902
6-N,6-N-diethyl-2-methyl-4-N-propylquinoline-4,6-diamine
CID 63483498

Frequently Asked Questions

What is the IUPAC name of N,N'-bis(6-butyl-2-methylquinolin-4-yl)butane-1,4-diamine?
The IUPAC name of N,N'-bis(6-butyl-2-methylquinolin-4-yl)butane-1,4-diamine (CID 58807116) is N,N'-bis(6-butyl-2-methylquinolin-4-yl)butane-1,4-diamine.
What is the SMILES notation for N,N'-bis(6-butyl-2-methylquinolin-4-yl)butane-1,4-diamine?
The canonical SMILES for N,N'-bis(6-butyl-2-methylquinolin-4-yl)butane-1,4-diamine is CCCCc1ccc2nc(C)cc(NCCCCNc3cc(C)nc4ccc(CCCC)cc34)c2c1.
What is the InChIKey of N,N'-bis(6-butyl-2-methylquinolin-4-yl)butane-1,4-diamine?
The InChIKey is JAGUEDROOJQHNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N4/c1-5-7-11-25-13-15-29-27(21-25)31(19-23(3)35-29)33-17-9-10-18-34-32-20-24(4)36-30-16-14-26(12-8-6-2)22-28(30)32/h13-16,19-22H,5-12,17-18H2,1-4H3,(H,33,35)(H,34,36).
What are the key properties of N,N'-bis(6-butyl-2-methylquinolin-4-yl)butane-1,4-diamine?
N,N'-bis(6-butyl-2-methylquinolin-4-yl)butane-1,4-diamine has a molecular weight of 482.72 g/mol, XLogP of 8.39, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis(6-butyl-2-methylquinolin-4-yl)butane-1,4-diamine is sourced from PubChem (CID 58807116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).