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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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).