5-[[3-(aminomethyl)phenyl]methyl]-3-pentylquinolin-2-amine

C22H27N3 — CID 121231447

IUPAC5-[[3-(aminomethyl)phenyl]methyl]-3-pentylquinolin-2-amine
SMILESCCCCCc1cc2c(Cc3cccc(CN)c3)cccc2nc1N
InChIInChI=1S/C22H27N3/c1-2-3-4-9-19-14-20-18(10-6-11-21(20)25-22(19)24)13-16-7-5-8-17(12-16)15-23/h5-8,10-12,14H,2-4,9,13,15,23H2,1H3,(H2,24,25)
InChIKeyMJTYFAQITQYOAV-UHFFFAOYSA-N
MW333.48 g/mol
LogP4.60
Rot. Bonds7

About 5-[[3-(aminomethyl)phenyl]methyl]-3-pentylquinolin-2-amine

5-[[3-(aminomethyl)phenyl]methyl]-3-pentylquinolin-2-amine (PubChem CID 121231447) has the molecular formula C22H27N3 and a molecular weight of 333.48 g/mol. Its IUPAC name is 5-[[3-(aminomethyl)phenyl]methyl]-3-pentylquinolin-2-amine.

Molecular Properties

Compound Name5-[[3-(aminomethyl)phenyl]methyl]-3-pentylquinolin-2-amine
PubChem CID121231447
Molecular FormulaC22H27N3
Molecular Weight333.48 g/mol
Exact Mass333.22
IUPAC Name5-[[3-(aminomethyl)phenyl]methyl]-3-pentylquinolin-2-amine
SMILESCCCCCc1cc2c(Cc3cccc(CN)c3)cccc2nc1N
InChIInChI=1S/C22H27N3/c1-2-3-4-9-19-14-20-18(10-6-11-21(20)25-22(19)24)13-16-7-5-8-17(12-16)15-23/h5-8,10-12,14H,2-4,9,13,15,23H2,1H3,(H2,24,25)
InChIKeyMJTYFAQITQYOAV-UHFFFAOYSA-N
XLogP4.60
TPSA64.93 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.48
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 5-[[3-(aminomethyl)phenyl]methyl]-3-pentylquinolin-2-amine?
The IUPAC name of 5-[[3-(aminomethyl)phenyl]methyl]-3-pentylquinolin-2-amine (CID 121231447) is 5-[[3-(aminomethyl)phenyl]methyl]-3-pentylquinolin-2-amine.
What is the SMILES notation for 5-[[3-(aminomethyl)phenyl]methyl]-3-pentylquinolin-2-amine?
The canonical SMILES for 5-[[3-(aminomethyl)phenyl]methyl]-3-pentylquinolin-2-amine is CCCCCc1cc2c(Cc3cccc(CN)c3)cccc2nc1N.
What is the InChIKey of 5-[[3-(aminomethyl)phenyl]methyl]-3-pentylquinolin-2-amine?
The InChIKey is MJTYFAQITQYOAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3/c1-2-3-4-9-19-14-20-18(10-6-11-21(20)25-22(19)24)13-16-7-5-8-17(12-16)15-23/h5-8,10-12,14H,2-4,9,13,15,23H2,1H3,(H2,24,25).
What are the key properties of 5-[[3-(aminomethyl)phenyl]methyl]-3-pentylquinolin-2-amine?
5-[[3-(aminomethyl)phenyl]methyl]-3-pentylquinolin-2-amine has a molecular weight of 333.48 g/mol, XLogP of 4.60, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-(aminomethyl)phenyl]methyl]-3-pentylquinolin-2-amine is sourced from PubChem (CID 121231447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).