N,N-bis(2-chloroethyl)-4-(1,3-dioxan-2-yl)aniline

C14H19Cl2NO2 — CID 25358

IUPACN,N-bis(2-chloroethyl)-4-(1,3-dioxan-2-yl)aniline
SMILESClCCN(CCCl)c1ccc(C2OCCCO2)cc1
InChIInChI=1S/C14H19Cl2NO2/c15-6-8-17(9-7-16)13-4-2-12(3-5-13)14-18-10-1-11-19-14/h2-5,14H,1,6-11H2
InChIKeyZDLSLAQPFGCCKH-UHFFFAOYSA-N
MW304.22 g/mol
LogP3.41
Rot. Bonds6

About N,N-bis(2-chloroethyl)-4-(1,3-dioxan-2-yl)aniline

N,N-bis(2-chloroethyl)-4-(1,3-dioxan-2-yl)aniline (PubChem CID 25358) has the molecular formula C14H19Cl2NO2 and a molecular weight of 304.22 g/mol. Its IUPAC name is N,N-bis(2-chloroethyl)-4-(1,3-dioxan-2-yl)aniline.

Molecular Properties

Compound NameN,N-bis(2-chloroethyl)-4-(1,3-dioxan-2-yl)aniline
PubChem CID25358
Molecular FormulaC14H19Cl2NO2
Molecular Weight304.22 g/mol
Exact Mass303.08
IUPAC NameN,N-bis(2-chloroethyl)-4-(1,3-dioxan-2-yl)aniline
SMILESClCCN(CCCl)c1ccc(C2OCCCO2)cc1
InChIInChI=1S/C14H19Cl2NO2/c15-6-8-17(9-7-16)13-4-2-12(3-5-13)14-18-10-1-11-19-14/h2-5,14H,1,6-11H2
InChIKeyZDLSLAQPFGCCKH-UHFFFAOYSA-N
XLogP3.41
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.22
LogP ≤ 53.41
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,N-bis(2-chloroethyl)-4-(1,3-dioxan-2-yl)aniline?
The IUPAC name of N,N-bis(2-chloroethyl)-4-(1,3-dioxan-2-yl)aniline (CID 25358) is N,N-bis(2-chloroethyl)-4-(1,3-dioxan-2-yl)aniline.
What is the SMILES notation for N,N-bis(2-chloroethyl)-4-(1,3-dioxan-2-yl)aniline?
The canonical SMILES for N,N-bis(2-chloroethyl)-4-(1,3-dioxan-2-yl)aniline is ClCCN(CCCl)c1ccc(C2OCCCO2)cc1.
What is the InChIKey of N,N-bis(2-chloroethyl)-4-(1,3-dioxan-2-yl)aniline?
The InChIKey is ZDLSLAQPFGCCKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19Cl2NO2/c15-6-8-17(9-7-16)13-4-2-12(3-5-13)14-18-10-1-11-19-14/h2-5,14H,1,6-11H2.
What are the key properties of N,N-bis(2-chloroethyl)-4-(1,3-dioxan-2-yl)aniline?
N,N-bis(2-chloroethyl)-4-(1,3-dioxan-2-yl)aniline has a molecular weight of 304.22 g/mol, XLogP of 3.41, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(2-chloroethyl)-4-(1,3-dioxan-2-yl)aniline is sourced from PubChem (CID 25358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).