4-[[4-(aminomethyl)phenyl]methyl]-3-pentylquinolin-2-amine;dihydrochloride

C22H29Cl2N3 — CID 126622257

IUPAC4-[[4-(aminomethyl)phenyl]methyl]-3-pentylquinolin-2-amine;dihydrochloride
SMILESCCCCCc1c(N)nc2ccccc2c1Cc1ccc(CN)cc1.Cl.Cl
InChIInChI=1S/C22H27N3.2ClH/c1-2-3-4-8-19-20(14-16-10-12-17(15-23)13-11-16)18-7-5-6-9-21(18)25-22(19)24;;/h5-7,9-13H,2-4,8,14-15,23H2,1H3,(H2,24,25);2*1H
InChIKeyJNTSNMYNLZZOGJ-UHFFFAOYSA-N
MW406.40 g/mol
LogP5.44
Rot. Bonds7

About 4-[[4-(aminomethyl)phenyl]methyl]-3-pentylquinolin-2-amine;dihydrochloride

4-[[4-(aminomethyl)phenyl]methyl]-3-pentylquinolin-2-amine;dihydrochloride (PubChem CID 126622257) has the molecular formula C22H29Cl2N3 and a molecular weight of 406.40 g/mol. Its IUPAC name is 4-[[4-(aminomethyl)phenyl]methyl]-3-pentylquinolin-2-amine;dihydrochloride.

Molecular Properties

Compound Name4-[[4-(aminomethyl)phenyl]methyl]-3-pentylquinolin-2-amine;dihydrochloride
PubChem CID126622257
Molecular FormulaC22H29Cl2N3
Molecular Weight406.40 g/mol
Exact Mass405.17
IUPAC Name4-[[4-(aminomethyl)phenyl]methyl]-3-pentylquinolin-2-amine;dihydrochloride
SMILESCCCCCc1c(N)nc2ccccc2c1Cc1ccc(CN)cc1.Cl.Cl
InChIInChI=1S/C22H27N3.2ClH/c1-2-3-4-8-19-20(14-16-10-12-17(15-23)13-11-16)18-7-5-6-9-21(18)25-22(19)24;;/h5-7,9-13H,2-4,8,14-15,23H2,1H3,(H2,24,25);2*1H
InChIKeyJNTSNMYNLZZOGJ-UHFFFAOYSA-N
XLogP5.44
TPSA64.93 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.40
LogP ≤ 55.44
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 4-[[4-(aminomethyl)phenyl]methyl]-3-pentylquinolin-2-amine;dihydrochloride?
The IUPAC name of 4-[[4-(aminomethyl)phenyl]methyl]-3-pentylquinolin-2-amine;dihydrochloride (CID 126622257) is 4-[[4-(aminomethyl)phenyl]methyl]-3-pentylquinolin-2-amine;dihydrochloride.
What is the SMILES notation for 4-[[4-(aminomethyl)phenyl]methyl]-3-pentylquinolin-2-amine;dihydrochloride?
The canonical SMILES for 4-[[4-(aminomethyl)phenyl]methyl]-3-pentylquinolin-2-amine;dihydrochloride is CCCCCc1c(N)nc2ccccc2c1Cc1ccc(CN)cc1.Cl.Cl.
What is the InChIKey of 4-[[4-(aminomethyl)phenyl]methyl]-3-pentylquinolin-2-amine;dihydrochloride?
The InChIKey is JNTSNMYNLZZOGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3.2ClH/c1-2-3-4-8-19-20(14-16-10-12-17(15-23)13-11-16)18-7-5-6-9-21(18)25-22(19)24;;/h5-7,9-13H,2-4,8,14-15,23H2,1H3,(H2,24,25);2*1H.
What are the key properties of 4-[[4-(aminomethyl)phenyl]methyl]-3-pentylquinolin-2-amine;dihydrochloride?
4-[[4-(aminomethyl)phenyl]methyl]-3-pentylquinolin-2-amine;dihydrochloride has a molecular weight of 406.40 g/mol, XLogP of 5.44, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(aminomethyl)phenyl]methyl]-3-pentylquinolin-2-amine;dihydrochloride is sourced from PubChem (CID 126622257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).