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

C22H32Cl2N2 — CID 3051648

IUPACN'-(4-tert-butylphenyl)-N'-(3-chlorophenyl)-N,N-diethylethane-1,2-diamine;hydrochloride
SMILESCCN(CC)CCN(c1ccc(C(C)(C)C)cc1)c1cccc(Cl)c1.Cl
InChIInChI=1S/C22H31ClN2.ClH/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;1H
InChIKeyUDSKGYYCORQLFA-UHFFFAOYSA-N
MW395.42 g/mol
LogP6.54
Rot. Bonds7

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

N'-(4-tert-butylphenyl)-N'-(3-chlorophenyl)-N,N-diethylethane-1,2-diamine;hydrochloride (PubChem CID 3051648) has the molecular formula C22H32Cl2N2 and a molecular weight of 395.42 g/mol. Its IUPAC name is N'-(4-tert-butylphenyl)-N'-(3-chlorophenyl)-N,N-diethylethane-1,2-diamine;hydrochloride.

Molecular Properties

Compound NameN'-(4-tert-butylphenyl)-N'-(3-chlorophenyl)-N,N-diethylethane-1,2-diamine;hydrochloride
PubChem CID3051648
Molecular FormulaC22H32Cl2N2
Molecular Weight395.42 g/mol
Exact Mass394.19
IUPAC NameN'-(4-tert-butylphenyl)-N'-(3-chlorophenyl)-N,N-diethylethane-1,2-diamine;hydrochloride
SMILESCCN(CC)CCN(c1ccc(C(C)(C)C)cc1)c1cccc(Cl)c1.Cl
InChIInChI=1S/C22H31ClN2.ClH/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;1H
InChIKeyUDSKGYYCORQLFA-UHFFFAOYSA-N
XLogP6.54
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.42
LogP ≤ 56.54
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;hydrochloride?
The IUPAC name of N'-(4-tert-butylphenyl)-N'-(3-chlorophenyl)-N,N-diethylethane-1,2-diamine;hydrochloride (CID 3051648) is N'-(4-tert-butylphenyl)-N'-(3-chlorophenyl)-N,N-diethylethane-1,2-diamine;hydrochloride.
What is the SMILES notation for N'-(4-tert-butylphenyl)-N'-(3-chlorophenyl)-N,N-diethylethane-1,2-diamine;hydrochloride?
The canonical SMILES for N'-(4-tert-butylphenyl)-N'-(3-chlorophenyl)-N,N-diethylethane-1,2-diamine;hydrochloride is CCN(CC)CCN(c1ccc(C(C)(C)C)cc1)c1cccc(Cl)c1.Cl.
What is the InChIKey of N'-(4-tert-butylphenyl)-N'-(3-chlorophenyl)-N,N-diethylethane-1,2-diamine;hydrochloride?
The InChIKey is UDSKGYYCORQLFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31ClN2.ClH/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;1H.
What are the key properties of N'-(4-tert-butylphenyl)-N'-(3-chlorophenyl)-N,N-diethylethane-1,2-diamine;hydrochloride?
N'-(4-tert-butylphenyl)-N'-(3-chlorophenyl)-N,N-diethylethane-1,2-diamine;hydrochloride has a molecular weight of 395.42 g/mol, XLogP of 6.54, 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;hydrochloride is sourced from PubChem (CID 3051648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).