2-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)ethanamine;2-chloropropane;dihydrochloride

C17H29Cl3N2 — CID 75485433

IUPAC2-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)ethanamine;2-chloropropane;dihydrochloride
SMILESCC(C)Cl.Cl.Cl.NCCC1=CCN(Cc2ccccc2)CC1
InChIInChI=1S/C14H20N2.C3H7Cl.2ClH/c15-9-6-13-7-10-16(11-8-13)12-14-4-2-1-3-5-14;1-3(2)4;;/h1-5,7H,6,8-12,15H2;3H,1-2H3;2*1H
InChIKeyTXVXVIHZLFQTOJ-UHFFFAOYSA-N
MW367.79 g/mol
LogP4.64
Rot. Bonds4

About 2-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)ethanamine;2-chloropropane;dihydrochloride

2-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)ethanamine;2-chloropropane;dihydrochloride (PubChem CID 75485433) has the molecular formula C17H29Cl3N2 and a molecular weight of 367.79 g/mol. Its IUPAC name is 2-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)ethanamine;2-chloropropane;dihydrochloride.

Molecular Properties

Compound Name2-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)ethanamine;2-chloropropane;dihydrochloride
PubChem CID75485433
Molecular FormulaC17H29Cl3N2
Molecular Weight367.79 g/mol
Exact Mass366.14
IUPAC Name2-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)ethanamine;2-chloropropane;dihydrochloride
SMILESCC(C)Cl.Cl.Cl.NCCC1=CCN(Cc2ccccc2)CC1
InChIInChI=1S/C14H20N2.C3H7Cl.2ClH/c15-9-6-13-7-10-16(11-8-13)12-14-4-2-1-3-5-14;1-3(2)4;;/h1-5,7H,6,8-12,15H2;3H,1-2H3;2*1H
InChIKeyTXVXVIHZLFQTOJ-UHFFFAOYSA-N
XLogP4.64
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.79
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)methanamine
CID 10330491
2-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)ethanol;ethane
CID 143581792
1-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)-N-methylpropan-2-amine
CID 117205735
2-(1-ethyl-3,6-dihydro-2H-pyridin-4-yl)ethanamine
CID 117205610
1-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)ethanol
CID 19900296
ethyl 2-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)acetate
CID 13349686
4-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)aniline
CID 22499416
1-(2-phenylethyl)-4-propan-2-yl-3,6-dihydro-2H-pyridine
CID 174101537
ethyl 1-benzyl-3,6-dihydro-2H-pyridine-4-carboxylate
CID 787906
3-(1-benzyl-3,6-dihydro-2H-pyridin-5-yl)propan-1-amine
CID 117205892
2-[1-[(4-fluorophenyl)methyl]-3,6-dihydro-2H-pyridin-4-yl]ethanol
CID 10911514
1-methyl-2-[[4-(2-phenylethyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]benzimidazole
CID 54405466

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)ethanamine;2-chloropropane;dihydrochloride?
The IUPAC name of 2-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)ethanamine;2-chloropropane;dihydrochloride (CID 75485433) is 2-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)ethanamine;2-chloropropane;dihydrochloride.
What is the SMILES notation for 2-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)ethanamine;2-chloropropane;dihydrochloride?
The canonical SMILES for 2-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)ethanamine;2-chloropropane;dihydrochloride is CC(C)Cl.Cl.Cl.NCCC1=CCN(Cc2ccccc2)CC1.
What is the InChIKey of 2-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)ethanamine;2-chloropropane;dihydrochloride?
The InChIKey is TXVXVIHZLFQTOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2.C3H7Cl.2ClH/c15-9-6-13-7-10-16(11-8-13)12-14-4-2-1-3-5-14;1-3(2)4;;/h1-5,7H,6,8-12,15H2;3H,1-2H3;2*1H.
What are the key properties of 2-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)ethanamine;2-chloropropane;dihydrochloride?
2-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)ethanamine;2-chloropropane;dihydrochloride has a molecular weight of 367.79 g/mol, XLogP of 4.64, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)ethanamine;2-chloropropane;dihydrochloride is sourced from PubChem (CID 75485433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).