N-methyl-4-(1-methyl-9H-pyrido[3,4-b]indol-4-yl)butan-1-amine

C17H21N3 — CID 5490034

IUPACN-methyl-4-(1-methyl-9H-pyrido[3,4-b]indol-4-yl)butan-1-amine
SMILESCNCCCCc1cnc(C)c2[nH]c3ccccc3c12
InChIInChI=1S/C17H21N3/c1-12-17-16(14-8-3-4-9-15(14)20-17)13(11-19-12)7-5-6-10-18-2/h3-4,8-9,11,18,20H,5-7,10H2,1-2H3
InChIKeyOMGIBPZQATWNBX-UHFFFAOYSA-N
MW267.38 g/mol
LogP3.57
Rot. Bonds5

About N-methyl-4-(1-methyl-9H-pyrido[3,4-b]indol-4-yl)butan-1-amine

N-methyl-4-(1-methyl-9H-pyrido[3,4-b]indol-4-yl)butan-1-amine (PubChem CID 5490034) has the molecular formula C17H21N3 and a molecular weight of 267.38 g/mol. Its IUPAC name is N-methyl-4-(1-methyl-9H-pyrido[3,4-b]indol-4-yl)butan-1-amine.

Molecular Properties

Compound NameN-methyl-4-(1-methyl-9H-pyrido[3,4-b]indol-4-yl)butan-1-amine
PubChem CID5490034
Molecular FormulaC17H21N3
Molecular Weight267.38 g/mol
Exact Mass267.17
IUPAC NameN-methyl-4-(1-methyl-9H-pyrido[3,4-b]indol-4-yl)butan-1-amine
SMILESCNCCCCc1cnc(C)c2[nH]c3ccccc3c12
InChIInChI=1S/C17H21N3/c1-12-17-16(14-8-3-4-9-15(14)20-17)13(11-19-12)7-5-6-10-18-2/h3-4,8-9,11,18,20H,5-7,10H2,1-2H3
InChIKeyOMGIBPZQATWNBX-UHFFFAOYSA-N
XLogP3.57
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.38
LogP ≤ 53.57
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-methyl-4-(1-methyl-9H-pyrido[3,4-b]indol-4-yl)butan-1-amine?
The IUPAC name of N-methyl-4-(1-methyl-9H-pyrido[3,4-b]indol-4-yl)butan-1-amine (CID 5490034) is N-methyl-4-(1-methyl-9H-pyrido[3,4-b]indol-4-yl)butan-1-amine.
What is the SMILES notation for N-methyl-4-(1-methyl-9H-pyrido[3,4-b]indol-4-yl)butan-1-amine?
The canonical SMILES for N-methyl-4-(1-methyl-9H-pyrido[3,4-b]indol-4-yl)butan-1-amine is CNCCCCc1cnc(C)c2[nH]c3ccccc3c12.
What is the InChIKey of N-methyl-4-(1-methyl-9H-pyrido[3,4-b]indol-4-yl)butan-1-amine?
The InChIKey is OMGIBPZQATWNBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3/c1-12-17-16(14-8-3-4-9-15(14)20-17)13(11-19-12)7-5-6-10-18-2/h3-4,8-9,11,18,20H,5-7,10H2,1-2H3.
What are the key properties of N-methyl-4-(1-methyl-9H-pyrido[3,4-b]indol-4-yl)butan-1-amine?
N-methyl-4-(1-methyl-9H-pyrido[3,4-b]indol-4-yl)butan-1-amine has a molecular weight of 267.38 g/mol, XLogP of 3.57, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-(1-methyl-9H-pyrido[3,4-b]indol-4-yl)butan-1-amine is sourced from PubChem (CID 5490034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).