1-N-[(2-fluorophenyl)methyl]-1-N,2,2-trimethyl-3-N-propylbutane-1,3-diamine

C17H29FN2 — CID 66452352

IUPAC1-N-[(2-fluorophenyl)methyl]-1-N,2,2-trimethyl-3-N-propylbutane-1,3-diamine
SMILESCCCNC(C)C(C)(C)CN(C)Cc1ccccc1F
InChIInChI=1S/C17H29FN2/c1-6-11-19-14(2)17(3,4)13-20(5)12-15-9-7-8-10-16(15)18/h7-10,14,19H,6,11-13H2,1-5H3
InChIKeyIKPPIHSTJRCCJN-UHFFFAOYSA-N
MW280.43 g/mol
LogP3.67
Rot. Bonds8

About 1-N-[(2-fluorophenyl)methyl]-1-N,2,2-trimethyl-3-N-propylbutane-1,3-diamine

1-N-[(2-fluorophenyl)methyl]-1-N,2,2-trimethyl-3-N-propylbutane-1,3-diamine (PubChem CID 66452352) has the molecular formula C17H29FN2 and a molecular weight of 280.43 g/mol. Its IUPAC name is 1-N-[(2-fluorophenyl)methyl]-1-N,2,2-trimethyl-3-N-propylbutane-1,3-diamine.

Molecular Properties

Compound Name1-N-[(2-fluorophenyl)methyl]-1-N,2,2-trimethyl-3-N-propylbutane-1,3-diamine
PubChem CID66452352
Molecular FormulaC17H29FN2
Molecular Weight280.43 g/mol
Exact Mass280.23
IUPAC Name1-N-[(2-fluorophenyl)methyl]-1-N,2,2-trimethyl-3-N-propylbutane-1,3-diamine
SMILESCCCNC(C)C(C)(C)CN(C)Cc1ccccc1F
InChIInChI=1S/C17H29FN2/c1-6-11-19-14(2)17(3,4)13-20(5)12-15-9-7-8-10-16(15)18/h7-10,14,19H,6,11-13H2,1-5H3
InChIKeyIKPPIHSTJRCCJN-UHFFFAOYSA-N
XLogP3.67
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.43
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-N-[(2-fluorophenyl)methyl]-1-N,2,2-trimethyl-3-N-propylbutane-1,3-diamine?
The IUPAC name of 1-N-[(2-fluorophenyl)methyl]-1-N,2,2-trimethyl-3-N-propylbutane-1,3-diamine (CID 66452352) is 1-N-[(2-fluorophenyl)methyl]-1-N,2,2-trimethyl-3-N-propylbutane-1,3-diamine.
What is the SMILES notation for 1-N-[(2-fluorophenyl)methyl]-1-N,2,2-trimethyl-3-N-propylbutane-1,3-diamine?
The canonical SMILES for 1-N-[(2-fluorophenyl)methyl]-1-N,2,2-trimethyl-3-N-propylbutane-1,3-diamine is CCCNC(C)C(C)(C)CN(C)Cc1ccccc1F.
What is the InChIKey of 1-N-[(2-fluorophenyl)methyl]-1-N,2,2-trimethyl-3-N-propylbutane-1,3-diamine?
The InChIKey is IKPPIHSTJRCCJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29FN2/c1-6-11-19-14(2)17(3,4)13-20(5)12-15-9-7-8-10-16(15)18/h7-10,14,19H,6,11-13H2,1-5H3.
What are the key properties of 1-N-[(2-fluorophenyl)methyl]-1-N,2,2-trimethyl-3-N-propylbutane-1,3-diamine?
1-N-[(2-fluorophenyl)methyl]-1-N,2,2-trimethyl-3-N-propylbutane-1,3-diamine has a molecular weight of 280.43 g/mol, XLogP of 3.67, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(2-fluorophenyl)methyl]-1-N,2,2-trimethyl-3-N-propylbutane-1,3-diamine is sourced from PubChem (CID 66452352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).