N-[4-(2-chloroethyl)phenyl]-N',N'-diethylethane-1,2-diamine

C14H23ClN2 — CID 107913689

IUPACN-[4-(2-chloroethyl)phenyl]-N',N'-diethylethane-1,2-diamine
SMILESCCN(CC)CCNc1ccc(CCCl)cc1
InChIInChI=1S/C14H23ClN2/c1-3-17(4-2)12-11-16-14-7-5-13(6-8-14)9-10-15/h5-8,16H,3-4,9-12H2,1-2H3
InChIKeySBQFDUBOWKLISV-UHFFFAOYSA-N
MW254.80 g/mol
LogP3.22
Rot. Bonds8

About N-[4-(2-chloroethyl)phenyl]-N',N'-diethylethane-1,2-diamine

N-[4-(2-chloroethyl)phenyl]-N',N'-diethylethane-1,2-diamine (PubChem CID 107913689) has the molecular formula C14H23ClN2 and a molecular weight of 254.80 g/mol. Its IUPAC name is N-[4-(2-chloroethyl)phenyl]-N',N'-diethylethane-1,2-diamine.

Molecular Properties

Compound NameN-[4-(2-chloroethyl)phenyl]-N',N'-diethylethane-1,2-diamine
PubChem CID107913689
Molecular FormulaC14H23ClN2
Molecular Weight254.80 g/mol
Exact Mass254.15
IUPAC NameN-[4-(2-chloroethyl)phenyl]-N',N'-diethylethane-1,2-diamine
SMILESCCN(CC)CCNc1ccc(CCCl)cc1
InChIInChI=1S/C14H23ClN2/c1-3-17(4-2)12-11-16-14-7-5-13(6-8-14)9-10-15/h5-8,16H,3-4,9-12H2,1-2H3
InChIKeySBQFDUBOWKLISV-UHFFFAOYSA-N
XLogP3.22
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.80
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(aminomethyl)phenyl]-N',N'-diethylethane-1,2-diamine
CID 22693574
4-(2-chloroethyl)-N-pentylaniline
CID 65023933
4-(2-chloroethyl)-N-(2-ethoxyethyl)aniline
CID 65024049
4-[2-(diethylamino)ethyl]-N-(3-phenylpropyl)aniline
CID 83963050
4-[2-(diethylamino)ethyl]-N-(2-thiophen-2-ylethyl)aniline
CID 83963038
4-(2-chloroethyl)-N-(2-ethylbutyl)aniline
CID 82923891
N'-(2-anilinoethyl)-N,N,N'-triethylpropane-1,3-diamine
CID 102994521
4-(2-chloroethyl)-N-(2-methylbutyl)aniline
CID 65024050
N-(4-cyclopentylphenyl)-N',N'-diethylethane-1,2-diamine
CID 3069986
4-[2-(diethylamino)ethyl]-N-[3-(furan-2-yl)propyl]aniline
CID 83963022
N',N'-diethyl-N-(4-piperidin-1-ylphenyl)ethane-1,2-diamine
CID 63179252
1-N-[4-[2-(diethylamino)ethyl]phenyl]-3-methylbutane-1,2-diamine
CID 83963008

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-chloroethyl)phenyl]-N',N'-diethylethane-1,2-diamine?
The IUPAC name of N-[4-(2-chloroethyl)phenyl]-N',N'-diethylethane-1,2-diamine (CID 107913689) is N-[4-(2-chloroethyl)phenyl]-N',N'-diethylethane-1,2-diamine.
What is the SMILES notation for N-[4-(2-chloroethyl)phenyl]-N',N'-diethylethane-1,2-diamine?
The canonical SMILES for N-[4-(2-chloroethyl)phenyl]-N',N'-diethylethane-1,2-diamine is CCN(CC)CCNc1ccc(CCCl)cc1.
What is the InChIKey of N-[4-(2-chloroethyl)phenyl]-N',N'-diethylethane-1,2-diamine?
The InChIKey is SBQFDUBOWKLISV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23ClN2/c1-3-17(4-2)12-11-16-14-7-5-13(6-8-14)9-10-15/h5-8,16H,3-4,9-12H2,1-2H3.
What are the key properties of N-[4-(2-chloroethyl)phenyl]-N',N'-diethylethane-1,2-diamine?
N-[4-(2-chloroethyl)phenyl]-N',N'-diethylethane-1,2-diamine has a molecular weight of 254.80 g/mol, XLogP of 3.22, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-chloroethyl)phenyl]-N',N'-diethylethane-1,2-diamine is sourced from PubChem (CID 107913689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).