N-butyl-9H-pyrido[3,4-b]indol-3-amine

C15H17N3 — CID 101402473

IUPACN-butyl-9H-pyrido[3,4-b]indol-3-amine
SMILESCCCCNc1cc2c(cn1)[nH]c1ccccc12
InChIInChI=1S/C15H17N3/c1-2-3-8-16-15-9-12-11-6-4-5-7-13(11)18-14(12)10-17-15/h4-7,9-10,18H,2-3,8H2,1H3,(H,16,17)
InChIKeyCYCGZJGGMSQCSG-UHFFFAOYSA-N
MW239.32 g/mol
LogP3.93
Rot. Bonds4

About N-butyl-9H-pyrido[3,4-b]indol-3-amine

N-butyl-9H-pyrido[3,4-b]indol-3-amine (PubChem CID 101402473) has the molecular formula C15H17N3 and a molecular weight of 239.32 g/mol. Its IUPAC name is N-butyl-9H-pyrido[3,4-b]indol-3-amine.

Molecular Properties

Compound NameN-butyl-9H-pyrido[3,4-b]indol-3-amine
PubChem CID101402473
Molecular FormulaC15H17N3
Molecular Weight239.32 g/mol
Exact Mass239.14
IUPAC NameN-butyl-9H-pyrido[3,4-b]indol-3-amine
SMILESCCCCNc1cc2c(cn1)[nH]c1ccccc12
InChIInChI=1S/C15H17N3/c1-2-3-8-16-15-9-12-11-6-4-5-7-13(11)18-14(12)10-17-15/h4-7,9-10,18H,2-3,8H2,1H3,(H,16,17)
InChIKeyCYCGZJGGMSQCSG-UHFFFAOYSA-N
XLogP3.93
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-butyl-9H-pyrido[3,4-b]indol-3-amine?
The IUPAC name of N-butyl-9H-pyrido[3,4-b]indol-3-amine (CID 101402473) is N-butyl-9H-pyrido[3,4-b]indol-3-amine.
What is the SMILES notation for N-butyl-9H-pyrido[3,4-b]indol-3-amine?
The canonical SMILES for N-butyl-9H-pyrido[3,4-b]indol-3-amine is CCCCNc1cc2c(cn1)[nH]c1ccccc12.
What is the InChIKey of N-butyl-9H-pyrido[3,4-b]indol-3-amine?
The InChIKey is CYCGZJGGMSQCSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3/c1-2-3-8-16-15-9-12-11-6-4-5-7-13(11)18-14(12)10-17-15/h4-7,9-10,18H,2-3,8H2,1H3,(H,16,17).
What are the key properties of N-butyl-9H-pyrido[3,4-b]indol-3-amine?
N-butyl-9H-pyrido[3,4-b]indol-3-amine has a molecular weight of 239.32 g/mol, XLogP of 3.93, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-9H-pyrido[3,4-b]indol-3-amine is sourced from PubChem (CID 101402473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).