1-(4-chlorophenyl)-N,N'-dimethyl-N'-(3-methylbutyl)propane-1,3-diamine

C16H27ClN2 — CID 55099254

IUPAC1-(4-chlorophenyl)-N,N'-dimethyl-N'-(3-methylbutyl)propane-1,3-diamine
SMILESCNC(CCN(C)CCC(C)C)c1ccc(Cl)cc1
InChIInChI=1S/C16H27ClN2/c1-13(2)9-11-19(4)12-10-16(18-3)14-5-7-15(17)8-6-14/h5-8,13,16,18H,9-12H2,1-4H3
InChIKeyWRAQSAIJVPWKQH-UHFFFAOYSA-N
MW282.86 g/mol
LogP3.97
Rot. Bonds8

About 1-(4-chlorophenyl)-N,N'-dimethyl-N'-(3-methylbutyl)propane-1,3-diamine

1-(4-chlorophenyl)-N,N'-dimethyl-N'-(3-methylbutyl)propane-1,3-diamine (PubChem CID 55099254) has the molecular formula C16H27ClN2 and a molecular weight of 282.86 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-N,N'-dimethyl-N'-(3-methylbutyl)propane-1,3-diamine.

Molecular Properties

Compound Name1-(4-chlorophenyl)-N,N'-dimethyl-N'-(3-methylbutyl)propane-1,3-diamine
PubChem CID55099254
Molecular FormulaC16H27ClN2
Molecular Weight282.86 g/mol
Exact Mass282.19
IUPAC Name1-(4-chlorophenyl)-N,N'-dimethyl-N'-(3-methylbutyl)propane-1,3-diamine
SMILESCNC(CCN(C)CCC(C)C)c1ccc(Cl)cc1
InChIInChI=1S/C16H27ClN2/c1-13(2)9-11-19(4)12-10-16(18-3)14-5-7-15(17)8-6-14/h5-8,13,16,18H,9-12H2,1-4H3
InChIKeyWRAQSAIJVPWKQH-UHFFFAOYSA-N
XLogP3.97
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.86
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[[3-(4-chlorophenyl)-3-(methylamino)propyl]-methylamino]ethanol
CID 62643807
1-(4-chlorophenyl)-N,N'-dimethyl-N'-(2-methylsulfonylethyl)propane-1,3-diamine
CID 79859395
1-(4-chlorophenyl)-N'-(3,3-dimethylbutan-2-yl)-N,N'-dimethylpropane-1,3-diamine
CID 62645380
1-(4-chlorophenyl)-N',N'-diethyl-N-methylpropane-1,3-diamine
CID 62643562
1-(4-chlorophenyl)-N,N'-dimethyl-N'-[(2-methylfuran-3-yl)methyl]propane-1,3-diamine
CID 62644722
1-(4-chlorophenyl)-N-ethyl-N'-methyl-N'-propylpropane-1,3-diamine
CID 62643420
N-(4-chlorophenyl)-N'-methyl-N'-(3-methylbutyl)ethane-1,2-diamine
CID 55088831
1-(4-chlorophenyl)-N,N'-dimethyl-N'-[(1-methylpyrazol-4-yl)methyl]propane-1,3-diamine
CID 62643334
N'-butan-2-yl-1-(4-chlorophenyl)-N'-(2-methoxyethyl)-N-methylpropane-1,3-diamine
CID 62645417
1-(4-chlorophenyl)-N-methylpentan-1-amine
CID 11708302
1-(4-chlorophenyl)-N'-methyl-N'-(2-methylbutyl)-N-propylpropane-1,3-diamine
CID 63484009
1-(3-chlorophenyl)-N,N'-dimethyl-N'-propylpropane-1,3-diamine
CID 55098697

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-N,N'-dimethyl-N'-(3-methylbutyl)propane-1,3-diamine?
The IUPAC name of 1-(4-chlorophenyl)-N,N'-dimethyl-N'-(3-methylbutyl)propane-1,3-diamine (CID 55099254) is 1-(4-chlorophenyl)-N,N'-dimethyl-N'-(3-methylbutyl)propane-1,3-diamine.
What is the SMILES notation for 1-(4-chlorophenyl)-N,N'-dimethyl-N'-(3-methylbutyl)propane-1,3-diamine?
The canonical SMILES for 1-(4-chlorophenyl)-N,N'-dimethyl-N'-(3-methylbutyl)propane-1,3-diamine is CNC(CCN(C)CCC(C)C)c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-N,N'-dimethyl-N'-(3-methylbutyl)propane-1,3-diamine?
The InChIKey is WRAQSAIJVPWKQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27ClN2/c1-13(2)9-11-19(4)12-10-16(18-3)14-5-7-15(17)8-6-14/h5-8,13,16,18H,9-12H2,1-4H3.
What are the key properties of 1-(4-chlorophenyl)-N,N'-dimethyl-N'-(3-methylbutyl)propane-1,3-diamine?
1-(4-chlorophenyl)-N,N'-dimethyl-N'-(3-methylbutyl)propane-1,3-diamine has a molecular weight of 282.86 g/mol, XLogP of 3.97, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-N,N'-dimethyl-N'-(3-methylbutyl)propane-1,3-diamine is sourced from PubChem (CID 55099254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).