N-chloroaniline;N,N-diethylethanamine

C12H21ClN2 — CID 174739239

IUPACN-chloroaniline;N,N-diethylethanamine
SMILESCCN(CC)CC.ClNc1ccccc1
InChIInChI=1S/C6H6ClN.C6H15N/c7-8-6-4-2-1-3-5-6;1-4-7(5-2)6-3/h1-5,8H;4-6H2,1-3H3
InChIKeyYZSKLUZJDKIDIK-UHFFFAOYSA-N
MW228.77 g/mol
LogP3.60
Rot. Bonds4

About N-chloroaniline;N,N-diethylethanamine

N-chloroaniline;N,N-diethylethanamine (PubChem CID 174739239) has the molecular formula C12H21ClN2 and a molecular weight of 228.77 g/mol. Its IUPAC name is N-chloroaniline;N,N-diethylethanamine.

Molecular Properties

Compound NameN-chloroaniline;N,N-diethylethanamine
PubChem CID174739239
Molecular FormulaC12H21ClN2
Molecular Weight228.77 g/mol
Exact Mass228.14
IUPAC NameN-chloroaniline;N,N-diethylethanamine
SMILESCCN(CC)CC.ClNc1ccccc1
InChIInChI=1S/C6H6ClN.C6H15N/c7-8-6-4-2-1-3-5-6;1-4-7(5-2)6-3/h1-5,8H;4-6H2,1-3H3
InChIKeyYZSKLUZJDKIDIK-UHFFFAOYSA-N
XLogP3.60
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.77
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-chloroaniline;N,N-diethylethanamine?
The IUPAC name of N-chloroaniline;N,N-diethylethanamine (CID 174739239) is N-chloroaniline;N,N-diethylethanamine.
What is the SMILES notation for N-chloroaniline;N,N-diethylethanamine?
The canonical SMILES for N-chloroaniline;N,N-diethylethanamine is CCN(CC)CC.ClNc1ccccc1.
What is the InChIKey of N-chloroaniline;N,N-diethylethanamine?
The InChIKey is YZSKLUZJDKIDIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6ClN.C6H15N/c7-8-6-4-2-1-3-5-6;1-4-7(5-2)6-3/h1-5,8H;4-6H2,1-3H3.
What are the key properties of N-chloroaniline;N,N-diethylethanamine?
N-chloroaniline;N,N-diethylethanamine has a molecular weight of 228.77 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-chloroaniline;N,N-diethylethanamine is sourced from PubChem (CID 174739239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).