1-(2-chlorophenyl)-N'-methyl-N'-(3-methylbutan-2-yl)-N-propylpropane-1,3-diamine

C18H31ClN2 — CID 63493443

IUPAC1-(2-chlorophenyl)-N'-methyl-N'-(3-methylbutan-2-yl)-N-propylpropane-1,3-diamine
SMILESCCCNC(CCN(C)C(C)C(C)C)c1ccccc1Cl
InChIInChI=1S/C18H31ClN2/c1-6-12-20-18(16-9-7-8-10-17(16)19)11-13-21(5)15(4)14(2)3/h7-10,14-15,18,20H,6,11-13H2,1-5H3
InChIKeyUMSBLLYZHNOTJI-UHFFFAOYSA-N
MW310.91 g/mol
LogP4.75
Rot. Bonds9

About 1-(2-chlorophenyl)-N'-methyl-N'-(3-methylbutan-2-yl)-N-propylpropane-1,3-diamine

1-(2-chlorophenyl)-N'-methyl-N'-(3-methylbutan-2-yl)-N-propylpropane-1,3-diamine (PubChem CID 63493443) has the molecular formula C18H31ClN2 and a molecular weight of 310.91 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-N'-methyl-N'-(3-methylbutan-2-yl)-N-propylpropane-1,3-diamine.

Molecular Properties

Compound Name1-(2-chlorophenyl)-N'-methyl-N'-(3-methylbutan-2-yl)-N-propylpropane-1,3-diamine
PubChem CID63493443
Molecular FormulaC18H31ClN2
Molecular Weight310.91 g/mol
Exact Mass310.22
IUPAC Name1-(2-chlorophenyl)-N'-methyl-N'-(3-methylbutan-2-yl)-N-propylpropane-1,3-diamine
SMILESCCCNC(CCN(C)C(C)C(C)C)c1ccccc1Cl
InChIInChI=1S/C18H31ClN2/c1-6-12-20-18(16-9-7-8-10-17(16)19)11-13-21(5)15(4)14(2)3/h7-10,14-15,18,20H,6,11-13H2,1-5H3
InChIKeyUMSBLLYZHNOTJI-UHFFFAOYSA-N
XLogP4.75
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.91
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-N'-methyl-N'-(3-methylbutan-2-yl)-N-propylpropane-1,3-diamine?
The IUPAC name of 1-(2-chlorophenyl)-N'-methyl-N'-(3-methylbutan-2-yl)-N-propylpropane-1,3-diamine (CID 63493443) is 1-(2-chlorophenyl)-N'-methyl-N'-(3-methylbutan-2-yl)-N-propylpropane-1,3-diamine.
What is the SMILES notation for 1-(2-chlorophenyl)-N'-methyl-N'-(3-methylbutan-2-yl)-N-propylpropane-1,3-diamine?
The canonical SMILES for 1-(2-chlorophenyl)-N'-methyl-N'-(3-methylbutan-2-yl)-N-propylpropane-1,3-diamine is CCCNC(CCN(C)C(C)C(C)C)c1ccccc1Cl.
What is the InChIKey of 1-(2-chlorophenyl)-N'-methyl-N'-(3-methylbutan-2-yl)-N-propylpropane-1,3-diamine?
The InChIKey is UMSBLLYZHNOTJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31ClN2/c1-6-12-20-18(16-9-7-8-10-17(16)19)11-13-21(5)15(4)14(2)3/h7-10,14-15,18,20H,6,11-13H2,1-5H3.
What are the key properties of 1-(2-chlorophenyl)-N'-methyl-N'-(3-methylbutan-2-yl)-N-propylpropane-1,3-diamine?
1-(2-chlorophenyl)-N'-methyl-N'-(3-methylbutan-2-yl)-N-propylpropane-1,3-diamine has a molecular weight of 310.91 g/mol, XLogP of 4.75, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-N'-methyl-N'-(3-methylbutan-2-yl)-N-propylpropane-1,3-diamine is sourced from PubChem (CID 63493443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).