1-N-tert-butyl-2-N-[(3-fluorophenyl)methyl]-2-N-methylpentane-1,2-diamine

C17H29FN2 — CID 83042724

IUPAC1-N-tert-butyl-2-N-[(3-fluorophenyl)methyl]-2-N-methylpentane-1,2-diamine
SMILESCCCC(CNC(C)(C)C)N(C)Cc1cccc(F)c1
InChIInChI=1S/C17H29FN2/c1-6-8-16(12-19-17(2,3)4)20(5)13-14-9-7-10-15(18)11-14/h7,9-11,16,19H,6,8,12-13H2,1-5H3
InChIKeyNULWBLKRBQWOMH-UHFFFAOYSA-N
MW280.43 g/mol
LogP3.81
Rot. Bonds7

About 1-N-tert-butyl-2-N-[(3-fluorophenyl)methyl]-2-N-methylpentane-1,2-diamine

1-N-tert-butyl-2-N-[(3-fluorophenyl)methyl]-2-N-methylpentane-1,2-diamine (PubChem CID 83042724) has the molecular formula C17H29FN2 and a molecular weight of 280.43 g/mol. Its IUPAC name is 1-N-tert-butyl-2-N-[(3-fluorophenyl)methyl]-2-N-methylpentane-1,2-diamine.

Molecular Properties

Compound Name1-N-tert-butyl-2-N-[(3-fluorophenyl)methyl]-2-N-methylpentane-1,2-diamine
PubChem CID83042724
Molecular FormulaC17H29FN2
Molecular Weight280.43 g/mol
Exact Mass280.23
IUPAC Name1-N-tert-butyl-2-N-[(3-fluorophenyl)methyl]-2-N-methylpentane-1,2-diamine
SMILESCCCC(CNC(C)(C)C)N(C)Cc1cccc(F)c1
InChIInChI=1S/C17H29FN2/c1-6-8-16(12-19-17(2,3)4)20(5)13-14-9-7-10-15(18)11-14/h7,9-11,16,19H,6,8,12-13H2,1-5H3
InChIKeyNULWBLKRBQWOMH-UHFFFAOYSA-N
XLogP3.81
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.43
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-N-[(3-fluorophenyl)methyl]-2-N-methyl-1-N-propylpentane-1,2-diamine
CID 83043127
2-N-[(3-fluorophenyl)methyl]-2-N-methyl-1-N-propan-2-ylpentane-1,2-diamine
CID 83042926
2-N-benzyl-1-N-tert-butyl-2-N-methylbutane-1,2-diamine
CID 62424737
N-tert-butyl-2-[(3-fluorophenyl)methyl]butan-1-amine
CID 62516409
N-tert-butyl-4-(3-fluorophenyl)-2-methylbutan-1-amine
CID 64663958
2-N-methyl-2-N-[(3-methylphenyl)methyl]pentane-1,2-diamine
CID 61414077
N-tert-butyl-2-ethyl-2-[(3-fluorophenyl)methyl]butan-1-amine
CID 63507260
2-N-[(3-fluorophenyl)methyl]-3-methoxy-2-N-methylpropane-1,2-diamine
CID 103225472
N-tert-butyl-2-[(3-fluorophenyl)methyl]-4-methoxybutan-1-amine
CID 62515251
2-N-[(3-fluorophenyl)methyl]-2-N-methyl-1-N-prop-2-enylpropane-1,2-diamine
CID 55089188
2-N-[(3-chlorophenyl)methyl]-2-N-methyl-1-N-(2-methylpropyl)pentane-1,2-diamine
CID 83054284
2-[(3-fluorophenyl)methyl-methylamino]hexanoic acid
CID 113373573

Frequently Asked Questions

What is the IUPAC name of 1-N-tert-butyl-2-N-[(3-fluorophenyl)methyl]-2-N-methylpentane-1,2-diamine?
The IUPAC name of 1-N-tert-butyl-2-N-[(3-fluorophenyl)methyl]-2-N-methylpentane-1,2-diamine (CID 83042724) is 1-N-tert-butyl-2-N-[(3-fluorophenyl)methyl]-2-N-methylpentane-1,2-diamine.
What is the SMILES notation for 1-N-tert-butyl-2-N-[(3-fluorophenyl)methyl]-2-N-methylpentane-1,2-diamine?
The canonical SMILES for 1-N-tert-butyl-2-N-[(3-fluorophenyl)methyl]-2-N-methylpentane-1,2-diamine is CCCC(CNC(C)(C)C)N(C)Cc1cccc(F)c1.
What is the InChIKey of 1-N-tert-butyl-2-N-[(3-fluorophenyl)methyl]-2-N-methylpentane-1,2-diamine?
The InChIKey is NULWBLKRBQWOMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29FN2/c1-6-8-16(12-19-17(2,3)4)20(5)13-14-9-7-10-15(18)11-14/h7,9-11,16,19H,6,8,12-13H2,1-5H3.
What are the key properties of 1-N-tert-butyl-2-N-[(3-fluorophenyl)methyl]-2-N-methylpentane-1,2-diamine?
1-N-tert-butyl-2-N-[(3-fluorophenyl)methyl]-2-N-methylpentane-1,2-diamine has a molecular weight of 280.43 g/mol, XLogP of 3.81, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-tert-butyl-2-N-[(3-fluorophenyl)methyl]-2-N-methylpentane-1,2-diamine is sourced from PubChem (CID 83042724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).