1-N-(cyclobutylmethyl)-1-N-ethyl-1-(4-methylphenyl)propane-1,2-diamine

C17H28N2 — CID 107397353

IUPAC1-N-(cyclobutylmethyl)-1-N-ethyl-1-(4-methylphenyl)propane-1,2-diamine
SMILESCCN(CC1CCC1)C(c1ccc(C)cc1)C(C)N
InChIInChI=1S/C17H28N2/c1-4-19(12-15-6-5-7-15)17(14(3)18)16-10-8-13(2)9-11-16/h8-11,14-15,17H,4-7,12,18H2,1-3H3
InChIKeyMQSMVCPFARGOCH-UHFFFAOYSA-N
MW260.43 g/mol
LogP3.51
Rot. Bonds6

About 1-N-(cyclobutylmethyl)-1-N-ethyl-1-(4-methylphenyl)propane-1,2-diamine

1-N-(cyclobutylmethyl)-1-N-ethyl-1-(4-methylphenyl)propane-1,2-diamine (PubChem CID 107397353) has the molecular formula C17H28N2 and a molecular weight of 260.43 g/mol. Its IUPAC name is 1-N-(cyclobutylmethyl)-1-N-ethyl-1-(4-methylphenyl)propane-1,2-diamine.

Molecular Properties

Compound Name1-N-(cyclobutylmethyl)-1-N-ethyl-1-(4-methylphenyl)propane-1,2-diamine
PubChem CID107397353
Molecular FormulaC17H28N2
Molecular Weight260.43 g/mol
Exact Mass260.23
IUPAC Name1-N-(cyclobutylmethyl)-1-N-ethyl-1-(4-methylphenyl)propane-1,2-diamine
SMILESCCN(CC1CCC1)C(c1ccc(C)cc1)C(C)N
InChIInChI=1S/C17H28N2/c1-4-19(12-15-6-5-7-15)17(14(3)18)16-10-8-13(2)9-11-16/h8-11,14-15,17H,4-7,12,18H2,1-3H3
InChIKeyMQSMVCPFARGOCH-UHFFFAOYSA-N
XLogP3.51
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.43
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-N-(cyclobutylmethyl)-1-N-ethyl-1-(4-methylphenyl)propane-1,2-diamine?
The IUPAC name of 1-N-(cyclobutylmethyl)-1-N-ethyl-1-(4-methylphenyl)propane-1,2-diamine (CID 107397353) is 1-N-(cyclobutylmethyl)-1-N-ethyl-1-(4-methylphenyl)propane-1,2-diamine.
What is the SMILES notation for 1-N-(cyclobutylmethyl)-1-N-ethyl-1-(4-methylphenyl)propane-1,2-diamine?
The canonical SMILES for 1-N-(cyclobutylmethyl)-1-N-ethyl-1-(4-methylphenyl)propane-1,2-diamine is CCN(CC1CCC1)C(c1ccc(C)cc1)C(C)N.
What is the InChIKey of 1-N-(cyclobutylmethyl)-1-N-ethyl-1-(4-methylphenyl)propane-1,2-diamine?
The InChIKey is MQSMVCPFARGOCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2/c1-4-19(12-15-6-5-7-15)17(14(3)18)16-10-8-13(2)9-11-16/h8-11,14-15,17H,4-7,12,18H2,1-3H3.
What are the key properties of 1-N-(cyclobutylmethyl)-1-N-ethyl-1-(4-methylphenyl)propane-1,2-diamine?
1-N-(cyclobutylmethyl)-1-N-ethyl-1-(4-methylphenyl)propane-1,2-diamine has a molecular weight of 260.43 g/mol, XLogP of 3.51, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(cyclobutylmethyl)-1-N-ethyl-1-(4-methylphenyl)propane-1,2-diamine is sourced from PubChem (CID 107397353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).