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

C16H27FN2 — CID 66453425

IUPAC1-N-(3-fluorophenyl)-1-N,2,2-trimethyl-3-N-propylbutane-1,3-diamine
SMILESCCCNC(C)C(C)(C)CN(C)c1cccc(F)c1
InChIInChI=1S/C16H27FN2/c1-6-10-18-13(2)16(3,4)12-19(5)15-9-7-8-14(17)11-15/h7-9,11,13,18H,6,10,12H2,1-5H3
InChIKeyMJSHDNQXEMURDM-UHFFFAOYSA-N
MW266.40 g/mol
LogP3.68
Rot. Bonds7

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

1-N-(3-fluorophenyl)-1-N,2,2-trimethyl-3-N-propylbutane-1,3-diamine (PubChem CID 66453425) has the molecular formula C16H27FN2 and a molecular weight of 266.40 g/mol. Its IUPAC name is 1-N-(3-fluorophenyl)-1-N,2,2-trimethyl-3-N-propylbutane-1,3-diamine.

Molecular Properties

Compound Name1-N-(3-fluorophenyl)-1-N,2,2-trimethyl-3-N-propylbutane-1,3-diamine
PubChem CID66453425
Molecular FormulaC16H27FN2
Molecular Weight266.40 g/mol
Exact Mass266.22
IUPAC Name1-N-(3-fluorophenyl)-1-N,2,2-trimethyl-3-N-propylbutane-1,3-diamine
SMILESCCCNC(C)C(C)(C)CN(C)c1cccc(F)c1
InChIInChI=1S/C16H27FN2/c1-6-10-18-13(2)16(3,4)12-19(5)15-9-7-8-14(17)11-15/h7-9,11,13,18H,6,10,12H2,1-5H3
InChIKeyMJSHDNQXEMURDM-UHFFFAOYSA-N
XLogP3.68
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.40
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-N-(4-ethylphenyl)-1-N,2,2-trimethyl-3-N-propylbutane-1,3-diamine
CID 66454727
4-(3-fluoro-N-methylanilino)-2-(propylamino)butan-1-ol
CID 64791342
1-N-(2,4-dimethylphenyl)-1-N,2,2-trimethyl-3-N-propylbutane-1,3-diamine
CID 66452564
2-ethyl-N'-(3-fluorophenyl)-N',2-dimethylpropane-1,3-diamine
CID 62259102
N-(3-fluorophenyl)-N,2,2-trimethylbutane-1,4-diamine
CID 115204355
1-N-[(2-fluorophenyl)methyl]-1-N,2,2-trimethyl-3-N-propylbutane-1,3-diamine
CID 66452352
1-N-(3-fluorophenyl)-1-N-methyl-2-phenylpropane-1,2-diamine
CID 62487752
1-N-butyl-2,2-dimethyl-1-N-phenyl-3-N-propylbutane-1,3-diamine
CID 66453458
3-(3-fluoro-N-methylanilino)-2,2-dimethylpropanehydrazide
CID 79631069
N-tert-butyl-2-ethyl-N'-(3-fluorophenyl)-N',2-dimethylpropane-1,3-diamine
CID 63495763
2,2-diethyl-N-(3-fluorophenyl)-N-methyl-N'-(2-methylpropyl)propane-1,3-diamine
CID 63495574
2,2-diethyl-N-(3-fluorophenyl)-N,N'-dimethylpropane-1,3-diamine
CID 62259628

Frequently Asked Questions

What is the IUPAC name of 1-N-(3-fluorophenyl)-1-N,2,2-trimethyl-3-N-propylbutane-1,3-diamine?
The IUPAC name of 1-N-(3-fluorophenyl)-1-N,2,2-trimethyl-3-N-propylbutane-1,3-diamine (CID 66453425) is 1-N-(3-fluorophenyl)-1-N,2,2-trimethyl-3-N-propylbutane-1,3-diamine.
What is the SMILES notation for 1-N-(3-fluorophenyl)-1-N,2,2-trimethyl-3-N-propylbutane-1,3-diamine?
The canonical SMILES for 1-N-(3-fluorophenyl)-1-N,2,2-trimethyl-3-N-propylbutane-1,3-diamine is CCCNC(C)C(C)(C)CN(C)c1cccc(F)c1.
What is the InChIKey of 1-N-(3-fluorophenyl)-1-N,2,2-trimethyl-3-N-propylbutane-1,3-diamine?
The InChIKey is MJSHDNQXEMURDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27FN2/c1-6-10-18-13(2)16(3,4)12-19(5)15-9-7-8-14(17)11-15/h7-9,11,13,18H,6,10,12H2,1-5H3.
What are the key properties of 1-N-(3-fluorophenyl)-1-N,2,2-trimethyl-3-N-propylbutane-1,3-diamine?
1-N-(3-fluorophenyl)-1-N,2,2-trimethyl-3-N-propylbutane-1,3-diamine has a molecular weight of 266.40 g/mol, XLogP of 3.68, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(3-fluorophenyl)-1-N,2,2-trimethyl-3-N-propylbutane-1,3-diamine is sourced from PubChem (CID 66453425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).