N'-(4-tert-butylphenyl)-N'-(3-chlorophenyl)-N,N-diethylethane-1,2-diamine

C22H31ClN2 — CID 3051649

IUPACN'-(4-tert-butylphenyl)-N'-(3-chlorophenyl)-N,N-diethylethane-1,2-diamine
SMILESCCN(CC)CCN(c1ccc(C(C)(C)C)cc1)c1cccc(Cl)c1
InChIInChI=1S/C22H31ClN2/c1-6-24(7-2)15-16-25(21-10-8-9-19(23)17-21)20-13-11-18(12-14-20)22(3,4)5/h8-14,17H,6-7,15-16H2,1-5H3
InChIKeyMMORYAOUSLOLST-UHFFFAOYSA-N
MW358.96 g/mol
LogP6.12
Rot. Bonds7

About N'-(4-tert-butylphenyl)-N'-(3-chlorophenyl)-N,N-diethylethane-1,2-diamine

N'-(4-tert-butylphenyl)-N'-(3-chlorophenyl)-N,N-diethylethane-1,2-diamine (PubChem CID 3051649) has the molecular formula C22H31ClN2 and a molecular weight of 358.96 g/mol. Its IUPAC name is N'-(4-tert-butylphenyl)-N'-(3-chlorophenyl)-N,N-diethylethane-1,2-diamine.

Molecular Properties

Compound NameN'-(4-tert-butylphenyl)-N'-(3-chlorophenyl)-N,N-diethylethane-1,2-diamine
PubChem CID3051649
Molecular FormulaC22H31ClN2
Molecular Weight358.96 g/mol
Exact Mass358.22
IUPAC NameN'-(4-tert-butylphenyl)-N'-(3-chlorophenyl)-N,N-diethylethane-1,2-diamine
SMILESCCN(CC)CCN(c1ccc(C(C)(C)C)cc1)c1cccc(Cl)c1
InChIInChI=1S/C22H31ClN2/c1-6-24(7-2)15-16-25(21-10-8-9-19(23)17-21)20-13-11-18(12-14-20)22(3,4)5/h8-14,17H,6-7,15-16H2,1-5H3
InChIKeyMMORYAOUSLOLST-UHFFFAOYSA-N
XLogP6.12
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.96
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N'-(4-tert-butylphenyl)-N'-(3-chlorophenyl)-N,N-diethylethane-1,2-diamine?
The IUPAC name of N'-(4-tert-butylphenyl)-N'-(3-chlorophenyl)-N,N-diethylethane-1,2-diamine (CID 3051649) is N'-(4-tert-butylphenyl)-N'-(3-chlorophenyl)-N,N-diethylethane-1,2-diamine.
What is the SMILES notation for N'-(4-tert-butylphenyl)-N'-(3-chlorophenyl)-N,N-diethylethane-1,2-diamine?
The canonical SMILES for N'-(4-tert-butylphenyl)-N'-(3-chlorophenyl)-N,N-diethylethane-1,2-diamine is CCN(CC)CCN(c1ccc(C(C)(C)C)cc1)c1cccc(Cl)c1.
What is the InChIKey of N'-(4-tert-butylphenyl)-N'-(3-chlorophenyl)-N,N-diethylethane-1,2-diamine?
The InChIKey is MMORYAOUSLOLST-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31ClN2/c1-6-24(7-2)15-16-25(21-10-8-9-19(23)17-21)20-13-11-18(12-14-20)22(3,4)5/h8-14,17H,6-7,15-16H2,1-5H3.
What are the key properties of N'-(4-tert-butylphenyl)-N'-(3-chlorophenyl)-N,N-diethylethane-1,2-diamine?
N'-(4-tert-butylphenyl)-N'-(3-chlorophenyl)-N,N-diethylethane-1,2-diamine has a molecular weight of 358.96 g/mol, XLogP of 6.12, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-tert-butylphenyl)-N'-(3-chlorophenyl)-N,N-diethylethane-1,2-diamine is sourced from PubChem (CID 3051649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).