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

C21H30N4 — CID 56640129

IUPACN-[(9-butylpyrido[3,4-b]indol-3-yl)methyl]-N',N'-dimethylpropane-1,3-diamine
SMILESCCCCn1c2ccccc2c2cc(CNCCCN(C)C)ncc21
InChIInChI=1S/C21H30N4/c1-4-5-13-25-20-10-7-6-9-18(20)19-14-17(23-16-21(19)25)15-22-11-8-12-24(2)3/h6-7,9-10,14,16,22H,4-5,8,11-13,15H2,1-3H3
InChIKeyGRULPDUWQPJUMB-UHFFFAOYSA-N
MW338.50 g/mol
LogP4.03
Rot. Bonds9

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

N-[(9-butylpyrido[3,4-b]indol-3-yl)methyl]-N',N'-dimethylpropane-1,3-diamine (PubChem CID 56640129) has the molecular formula C21H30N4 and a molecular weight of 338.50 g/mol. Its IUPAC name is N-[(9-butylpyrido[3,4-b]indol-3-yl)methyl]-N',N'-dimethylpropane-1,3-diamine.

Molecular Properties

Compound NameN-[(9-butylpyrido[3,4-b]indol-3-yl)methyl]-N',N'-dimethylpropane-1,3-diamine
PubChem CID56640129
Molecular FormulaC21H30N4
Molecular Weight338.50 g/mol
Exact Mass338.25
IUPAC NameN-[(9-butylpyrido[3,4-b]indol-3-yl)methyl]-N',N'-dimethylpropane-1,3-diamine
SMILESCCCCn1c2ccccc2c2cc(CNCCCN(C)C)ncc21
InChIInChI=1S/C21H30N4/c1-4-5-13-25-20-10-7-6-9-18(20)19-14-17(23-16-21(19)25)15-22-11-8-12-24(2)3/h6-7,9-10,14,16,22H,4-5,8,11-13,15H2,1-3H3
InChIKeyGRULPDUWQPJUMB-UHFFFAOYSA-N
XLogP4.03
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.50
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(9-butylpyrido[3,4-b]indol-3-yl)methyl]-N',N'-dimethylpropane-1,3-diamine?
The IUPAC name of N-[(9-butylpyrido[3,4-b]indol-3-yl)methyl]-N',N'-dimethylpropane-1,3-diamine (CID 56640129) is N-[(9-butylpyrido[3,4-b]indol-3-yl)methyl]-N',N'-dimethylpropane-1,3-diamine.
What is the SMILES notation for N-[(9-butylpyrido[3,4-b]indol-3-yl)methyl]-N',N'-dimethylpropane-1,3-diamine?
The canonical SMILES for N-[(9-butylpyrido[3,4-b]indol-3-yl)methyl]-N',N'-dimethylpropane-1,3-diamine is CCCCn1c2ccccc2c2cc(CNCCCN(C)C)ncc21.
What is the InChIKey of N-[(9-butylpyrido[3,4-b]indol-3-yl)methyl]-N',N'-dimethylpropane-1,3-diamine?
The InChIKey is GRULPDUWQPJUMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4/c1-4-5-13-25-20-10-7-6-9-18(20)19-14-17(23-16-21(19)25)15-22-11-8-12-24(2)3/h6-7,9-10,14,16,22H,4-5,8,11-13,15H2,1-3H3.
What are the key properties of N-[(9-butylpyrido[3,4-b]indol-3-yl)methyl]-N',N'-dimethylpropane-1,3-diamine?
N-[(9-butylpyrido[3,4-b]indol-3-yl)methyl]-N',N'-dimethylpropane-1,3-diamine has a molecular weight of 338.50 g/mol, XLogP of 4.03, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(9-butylpyrido[3,4-b]indol-3-yl)methyl]-N',N'-dimethylpropane-1,3-diamine is sourced from PubChem (CID 56640129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).