1-N'-(9-butylpyrido[3,4-b]indol-1-yl)ethane-1,1-diamine

C17H22N4 — CID 141187470

IUPAC1-N'-(9-butylpyrido[3,4-b]indol-1-yl)ethane-1,1-diamine
SMILESCCCCn1c2ccccc2c2ccnc(NC(C)N)c21
InChIInChI=1S/C17H22N4/c1-3-4-11-21-15-8-6-5-7-13(15)14-9-10-19-17(16(14)21)20-12(2)18/h5-10,12H,3-4,11,18H2,1-2H3,(H,19,20)
InChIKeyVNLAQHNFKSKKPL-UHFFFAOYSA-N
MW282.39 g/mol
LogP3.71
Rot. Bonds5

About 1-N'-(9-butylpyrido[3,4-b]indol-1-yl)ethane-1,1-diamine

1-N'-(9-butylpyrido[3,4-b]indol-1-yl)ethane-1,1-diamine (PubChem CID 141187470) has the molecular formula C17H22N4 and a molecular weight of 282.39 g/mol. Its IUPAC name is 1-N'-(9-butylpyrido[3,4-b]indol-1-yl)ethane-1,1-diamine.

Molecular Properties

Compound Name1-N'-(9-butylpyrido[3,4-b]indol-1-yl)ethane-1,1-diamine
PubChem CID141187470
Molecular FormulaC17H22N4
Molecular Weight282.39 g/mol
Exact Mass282.18
IUPAC Name1-N'-(9-butylpyrido[3,4-b]indol-1-yl)ethane-1,1-diamine
SMILESCCCCn1c2ccccc2c2ccnc(NC(C)N)c21
InChIInChI=1S/C17H22N4/c1-3-4-11-21-15-8-6-5-7-13(15)14-9-10-19-17(16(14)21)20-12(2)18/h5-10,12H,3-4,11,18H2,1-2H3,(H,19,20)
InChIKeyVNLAQHNFKSKKPL-UHFFFAOYSA-N
XLogP3.71
TPSA55.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.39
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

9-butyl-N-methylpyrido[3,4-b]indol-1-amine
CID 151947082
1-methyl-9-[8-(1-methylpyrido[3,4-b]indol-9-yl)octyl]pyrido[3,4-b]indole
CID 71539374
9-hexylpyrido[3,4-b]indole-1-carbaldehyde
CID 141373632
N,N'-bis[(9-octylpyrido[3,4-b]indol-1-yl)methyl]butane-1,4-diamine;hydrochloride
CID 134130590
3,11,19-trioctyl-3,11,19-triazapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene
CID 132584282
9-hexadecylcarbazole
CID 4166588
9-docosylcarbazole
CID 10528568
N-[(9-butylpyrido[3,4-b]indol-1-yl)methyl]-N',N'-diethylpropane-1,3-diamine;hydrochloride
CID 56666856
9-octylcarbazol-1-ol
CID 160567195
benzene;9-octylcarbazole
CID 175067369
1-bromo-9-heptadecylcarbazole
CID 174836685
9-butyl-1-propan-2-ylpyrido[3,4-b]indole-3-carbaldehyde
CID 141373781

Frequently Asked Questions

What is the IUPAC name of 1-N'-(9-butylpyrido[3,4-b]indol-1-yl)ethane-1,1-diamine?
The IUPAC name of 1-N'-(9-butylpyrido[3,4-b]indol-1-yl)ethane-1,1-diamine (CID 141187470) is 1-N'-(9-butylpyrido[3,4-b]indol-1-yl)ethane-1,1-diamine.
What is the SMILES notation for 1-N'-(9-butylpyrido[3,4-b]indol-1-yl)ethane-1,1-diamine?
The canonical SMILES for 1-N'-(9-butylpyrido[3,4-b]indol-1-yl)ethane-1,1-diamine is CCCCn1c2ccccc2c2ccnc(NC(C)N)c21.
What is the InChIKey of 1-N'-(9-butylpyrido[3,4-b]indol-1-yl)ethane-1,1-diamine?
The InChIKey is VNLAQHNFKSKKPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4/c1-3-4-11-21-15-8-6-5-7-13(15)14-9-10-19-17(16(14)21)20-12(2)18/h5-10,12H,3-4,11,18H2,1-2H3,(H,19,20).
What are the key properties of 1-N'-(9-butylpyrido[3,4-b]indol-1-yl)ethane-1,1-diamine?
1-N'-(9-butylpyrido[3,4-b]indol-1-yl)ethane-1,1-diamine has a molecular weight of 282.39 g/mol, XLogP of 3.71, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N'-(9-butylpyrido[3,4-b]indol-1-yl)ethane-1,1-diamine is sourced from PubChem (CID 141187470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).