1-N-tert-butyl-2-N-[(2-chloro-3-methylphenyl)methyl]propane-1,2-diamine

C15H25ClN2 — CID 113407546

IUPAC1-N-tert-butyl-2-N-[(2-chloro-3-methylphenyl)methyl]propane-1,2-diamine
SMILESCc1cccc(CNC(C)CNC(C)(C)C)c1Cl
InChIInChI=1S/C15H25ClN2/c1-11-7-6-8-13(14(11)16)10-17-12(2)9-18-15(3,4)5/h6-8,12,17-18H,9-10H2,1-5H3
InChIKeyUIYGPUZRJFQQJZ-UHFFFAOYSA-N
MW268.83 g/mol
LogP3.51
Rot. Bonds5

About 1-N-tert-butyl-2-N-[(2-chloro-3-methylphenyl)methyl]propane-1,2-diamine

1-N-tert-butyl-2-N-[(2-chloro-3-methylphenyl)methyl]propane-1,2-diamine (PubChem CID 113407546) has the molecular formula C15H25ClN2 and a molecular weight of 268.83 g/mol. Its IUPAC name is 1-N-tert-butyl-2-N-[(2-chloro-3-methylphenyl)methyl]propane-1,2-diamine.

Molecular Properties

Compound Name1-N-tert-butyl-2-N-[(2-chloro-3-methylphenyl)methyl]propane-1,2-diamine
PubChem CID113407546
Molecular FormulaC15H25ClN2
Molecular Weight268.83 g/mol
Exact Mass268.17
IUPAC Name1-N-tert-butyl-2-N-[(2-chloro-3-methylphenyl)methyl]propane-1,2-diamine
SMILESCc1cccc(CNC(C)CNC(C)(C)C)c1Cl
InChIInChI=1S/C15H25ClN2/c1-11-7-6-8-13(14(11)16)10-17-12(2)9-18-15(3,4)5/h6-8,12,17-18H,9-10H2,1-5H3
InChIKeyUIYGPUZRJFQQJZ-UHFFFAOYSA-N
XLogP3.51
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.83
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-N-tert-butyl-2-N-[(2-chloro-3-methylphenyl)methyl]propane-1,2-diamine?
The IUPAC name of 1-N-tert-butyl-2-N-[(2-chloro-3-methylphenyl)methyl]propane-1,2-diamine (CID 113407546) is 1-N-tert-butyl-2-N-[(2-chloro-3-methylphenyl)methyl]propane-1,2-diamine.
What is the SMILES notation for 1-N-tert-butyl-2-N-[(2-chloro-3-methylphenyl)methyl]propane-1,2-diamine?
The canonical SMILES for 1-N-tert-butyl-2-N-[(2-chloro-3-methylphenyl)methyl]propane-1,2-diamine is Cc1cccc(CNC(C)CNC(C)(C)C)c1Cl.
What is the InChIKey of 1-N-tert-butyl-2-N-[(2-chloro-3-methylphenyl)methyl]propane-1,2-diamine?
The InChIKey is UIYGPUZRJFQQJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25ClN2/c1-11-7-6-8-13(14(11)16)10-17-12(2)9-18-15(3,4)5/h6-8,12,17-18H,9-10H2,1-5H3.
What are the key properties of 1-N-tert-butyl-2-N-[(2-chloro-3-methylphenyl)methyl]propane-1,2-diamine?
1-N-tert-butyl-2-N-[(2-chloro-3-methylphenyl)methyl]propane-1,2-diamine has a molecular weight of 268.83 g/mol, XLogP of 3.51, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-tert-butyl-2-N-[(2-chloro-3-methylphenyl)methyl]propane-1,2-diamine is sourced from PubChem (CID 113407546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).