N-[(3-fluorophenyl)methyl]-N,2-dimethylbutane-1,4-diamine

C13H21FN2 — CID 80544158

IUPACN-[(3-fluorophenyl)methyl]-N,2-dimethylbutane-1,4-diamine
SMILESCC(CCN)CN(C)Cc1cccc(F)c1
InChIInChI=1S/C13H21FN2/c1-11(6-7-15)9-16(2)10-12-4-3-5-13(14)8-12/h3-5,8,11H,6-7,9-10,15H2,1-2H3
InChIKeyHYJDOLXMTPEWNX-UHFFFAOYSA-N
MW224.32 g/mol
LogP2.24
Rot. Bonds6

About N-[(3-fluorophenyl)methyl]-N,2-dimethylbutane-1,4-diamine

N-[(3-fluorophenyl)methyl]-N,2-dimethylbutane-1,4-diamine (PubChem CID 80544158) has the molecular formula C13H21FN2 and a molecular weight of 224.32 g/mol. Its IUPAC name is N-[(3-fluorophenyl)methyl]-N,2-dimethylbutane-1,4-diamine.

Molecular Properties

Compound NameN-[(3-fluorophenyl)methyl]-N,2-dimethylbutane-1,4-diamine
PubChem CID80544158
Molecular FormulaC13H21FN2
Molecular Weight224.32 g/mol
Exact Mass224.17
IUPAC NameN-[(3-fluorophenyl)methyl]-N,2-dimethylbutane-1,4-diamine
SMILESCC(CCN)CN(C)Cc1cccc(F)c1
InChIInChI=1S/C13H21FN2/c1-11(6-7-15)9-16(2)10-12-4-3-5-13(14)8-12/h3-5,8,11H,6-7,9-10,15H2,1-2H3
InChIKeyHYJDOLXMTPEWNX-UHFFFAOYSA-N
XLogP2.24
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.32
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-amino-1-[(3-fluorophenyl)methyl-methylamino]butan-2-ol
CID 117039251
N-[(4-fluoro-3-methylphenyl)methyl]-N,2-dimethylbutane-1,4-diamine
CID 115202640
N'-[2-(3-fluorophenyl)ethyl]-N',2-dimethylpropane-1,3-diamine
CID 115198892
N-(2,3-dihydro-1H-inden-5-ylmethyl)-N,2-dimethylbutane-1,4-diamine
CID 115202649
N-[(4-chlorophenyl)methyl]-N,2-dimethylbutane-1,4-diamine
CID 80544192
1-N-[(3-fluorophenyl)methyl]-1-N-methylhexane-1,2-diamine
CID 60852438
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N,2-dimethylbutane-1,4-diamine
CID 115202644
N-[2-(4-fluorophenyl)ethyl]-N,2-dimethylbutane-1,4-diamine
CID 115202816
3-N-[(3-fluorophenyl)methyl]-3-N,2-dimethylbutane-1,3-diamine
CID 79414838
N-[2-(3-fluorophenyl)ethyl]-2-methylbutane-1,4-diamine
CID 115202786
5-[3-(3-fluorophenyl)phenyl]-3-methylpentan-1-amine
CID 82542777
1-N,2-dimethyl-1-N-[(3-methylphenyl)methyl]heptane-1,6-diamine
CID 65296439

Frequently Asked Questions

What is the IUPAC name of N-[(3-fluorophenyl)methyl]-N,2-dimethylbutane-1,4-diamine?
The IUPAC name of N-[(3-fluorophenyl)methyl]-N,2-dimethylbutane-1,4-diamine (CID 80544158) is N-[(3-fluorophenyl)methyl]-N,2-dimethylbutane-1,4-diamine.
What is the SMILES notation for N-[(3-fluorophenyl)methyl]-N,2-dimethylbutane-1,4-diamine?
The canonical SMILES for N-[(3-fluorophenyl)methyl]-N,2-dimethylbutane-1,4-diamine is CC(CCN)CN(C)Cc1cccc(F)c1.
What is the InChIKey of N-[(3-fluorophenyl)methyl]-N,2-dimethylbutane-1,4-diamine?
The InChIKey is HYJDOLXMTPEWNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21FN2/c1-11(6-7-15)9-16(2)10-12-4-3-5-13(14)8-12/h3-5,8,11H,6-7,9-10,15H2,1-2H3.
What are the key properties of N-[(3-fluorophenyl)methyl]-N,2-dimethylbutane-1,4-diamine?
N-[(3-fluorophenyl)methyl]-N,2-dimethylbutane-1,4-diamine has a molecular weight of 224.32 g/mol, XLogP of 2.24, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-fluorophenyl)methyl]-N,2-dimethylbutane-1,4-diamine is sourced from PubChem (CID 80544158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).