N-benzyl-3-chloro-N-[1-(1,4-dioxan-2-yl)-2-phenylethyl]propan-1-amine

C22H28ClNO2 — CID 57129110

IUPACN-benzyl-3-chloro-N-[1-(1,4-dioxan-2-yl)-2-phenylethyl]propan-1-amine
SMILESClCCCN(Cc1ccccc1)C(Cc1ccccc1)C1COCCO1
InChIInChI=1S/C22H28ClNO2/c23-12-7-13-24(17-20-10-5-2-6-11-20)21(22-18-25-14-15-26-22)16-19-8-3-1-4-9-19/h1-6,8-11,21-22H,7,12-18H2
InChIKeyBXWICBUXLBBBOQ-UHFFFAOYSA-N
MW373.92 g/mol
LogP4.14
Rot. Bonds9

About N-benzyl-3-chloro-N-[1-(1,4-dioxan-2-yl)-2-phenylethyl]propan-1-amine

N-benzyl-3-chloro-N-[1-(1,4-dioxan-2-yl)-2-phenylethyl]propan-1-amine (PubChem CID 57129110) has the molecular formula C22H28ClNO2 and a molecular weight of 373.92 g/mol. Its IUPAC name is N-benzyl-3-chloro-N-[1-(1,4-dioxan-2-yl)-2-phenylethyl]propan-1-amine.

Molecular Properties

Compound NameN-benzyl-3-chloro-N-[1-(1,4-dioxan-2-yl)-2-phenylethyl]propan-1-amine
PubChem CID57129110
Molecular FormulaC22H28ClNO2
Molecular Weight373.92 g/mol
Exact Mass373.18
IUPAC NameN-benzyl-3-chloro-N-[1-(1,4-dioxan-2-yl)-2-phenylethyl]propan-1-amine
SMILESClCCCN(Cc1ccccc1)C(Cc1ccccc1)C1COCCO1
InChIInChI=1S/C22H28ClNO2/c23-12-7-13-24(17-20-10-5-2-6-11-20)21(22-18-25-14-15-26-22)16-19-8-3-1-4-9-19/h1-6,8-11,21-22H,7,12-18H2
InChIKeyBXWICBUXLBBBOQ-UHFFFAOYSA-N
XLogP4.14
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.92
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(1,4-dioxan-2-yl)-2-phenylethanol
CID 57153812
(2S)-2-(dibenzylamino)-2-[(2R)-oxiran-2-yl]ethanol
CID 10968020
2-[chloro-(4-phenylphenyl)methyl]-1,4-dioxane
CID 62804372
(3R,5S)-3-benzyl-5-[(1S)-1-(dibenzylamino)-2-phenylethyl]oxolan-2-one
CID 54208749
(1S)-N,N-dibenzyl-1-[(2R)-oxiran-2-yl]ethanamine
CID 11173187
2-benzyl-1,4-dioxane
CID 12910406
N-benzyl-1-chloro-N-(2-chloroethyl)ethanamine;hydrochloride
CID 176884275
1-(1,4-dioxan-2-yl)-2-(4-ethylphenyl)ethanol
CID 65350862
2-(3-chlorophenyl)-1-(1,4-dioxan-2-yl)ethanol
CID 65350697
N,N-dibenzyl-1,5-dichloropentan-2-amine
CID 59401528
1,4-dioxan-2-yl(phenyl)methanol
CID 62803674
6-(1-chloro-2-phenylethyl)-3-oxabicyclo[3.1.0]hexane
CID 130921024

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-chloro-N-[1-(1,4-dioxan-2-yl)-2-phenylethyl]propan-1-amine?
The IUPAC name of N-benzyl-3-chloro-N-[1-(1,4-dioxan-2-yl)-2-phenylethyl]propan-1-amine (CID 57129110) is N-benzyl-3-chloro-N-[1-(1,4-dioxan-2-yl)-2-phenylethyl]propan-1-amine.
What is the SMILES notation for N-benzyl-3-chloro-N-[1-(1,4-dioxan-2-yl)-2-phenylethyl]propan-1-amine?
The canonical SMILES for N-benzyl-3-chloro-N-[1-(1,4-dioxan-2-yl)-2-phenylethyl]propan-1-amine is ClCCCN(Cc1ccccc1)C(Cc1ccccc1)C1COCCO1.
What is the InChIKey of N-benzyl-3-chloro-N-[1-(1,4-dioxan-2-yl)-2-phenylethyl]propan-1-amine?
The InChIKey is BXWICBUXLBBBOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClNO2/c23-12-7-13-24(17-20-10-5-2-6-11-20)21(22-18-25-14-15-26-22)16-19-8-3-1-4-9-19/h1-6,8-11,21-22H,7,12-18H2.
What are the key properties of N-benzyl-3-chloro-N-[1-(1,4-dioxan-2-yl)-2-phenylethyl]propan-1-amine?
N-benzyl-3-chloro-N-[1-(1,4-dioxan-2-yl)-2-phenylethyl]propan-1-amine has a molecular weight of 373.92 g/mol, XLogP of 4.14, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-chloro-N-[1-(1,4-dioxan-2-yl)-2-phenylethyl]propan-1-amine is sourced from PubChem (CID 57129110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).