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

C13H22ClFN2 — CID 115595836

IUPAC1-N-[(3-fluorophenyl)methyl]-2-N,2-N-dimethylbutane-1,2-diamine;hydrochloride
SMILESCCC(CNCc1cccc(F)c1)N(C)C.Cl
InChIInChI=1S/C13H21FN2.ClH/c1-4-13(16(2)3)10-15-9-11-6-5-7-12(14)8-11;/h5-8,13,15H,4,9-10H2,1-3H3;1H
InChIKeyHMONADLRTGBBSM-UHFFFAOYSA-N
MW260.78 g/mol
LogP2.68
Rot. Bonds6

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

1-N-[(3-fluorophenyl)methyl]-2-N,2-N-dimethylbutane-1,2-diamine;hydrochloride (PubChem CID 115595836) has the molecular formula C13H22ClFN2 and a molecular weight of 260.78 g/mol. Its IUPAC name is 1-N-[(3-fluorophenyl)methyl]-2-N,2-N-dimethylbutane-1,2-diamine;hydrochloride.

Molecular Properties

Compound Name1-N-[(3-fluorophenyl)methyl]-2-N,2-N-dimethylbutane-1,2-diamine;hydrochloride
PubChem CID115595836
Molecular FormulaC13H22ClFN2
Molecular Weight260.78 g/mol
Exact Mass260.15
IUPAC Name1-N-[(3-fluorophenyl)methyl]-2-N,2-N-dimethylbutane-1,2-diamine;hydrochloride
SMILESCCC(CNCc1cccc(F)c1)N(C)C.Cl
InChIInChI=1S/C13H21FN2.ClH/c1-4-13(16(2)3)10-15-9-11-6-5-7-12(14)8-11;/h5-8,13,15H,4,9-10H2,1-3H3;1H
InChIKeyHMONADLRTGBBSM-UHFFFAOYSA-N
XLogP2.68
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.78
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2,2-difluoro-N-[(3-fluorophenyl)methyl]ethanamine
CID 60921890
1-(diethylamino)-3-[(3-fluorophenyl)methylamino]propan-2-ol
CID 60900020
N-[(3-fluorophenyl)methyl]-2-methylsulfanylpropan-1-amine
CID 115757618
N-[(3-fluorophenyl)methyl]-N'-methyl-2-propan-2-ylpropane-1,3-diamine
CID 115252833
2-N-[(3-fluorophenyl)methyl]-2-N-methyl-1-N-propylpentane-1,2-diamine
CID 83043127
1-[(3-fluorophenyl)methylamino]propan-1-ol
CID 90777297
1-[(3-fluorophenyl)methylamino]-4-methylpentan-2-ol
CID 103631776
2-[[(3-fluorophenyl)methylamino]methyl]-3-methylbutan-1-ol
CID 115252092
2-N,2-N-dimethyl-1-N-[(2-methylphenyl)methyl]butane-1,2-diamine
CID 115595839
(2R)-4-[(3-fluorophenyl)methylamino]butan-2-ol
CID 96500370
(2R)-2-[(3-fluorophenyl)methylamino]butan-1-ol
CID 28723169
3-ethyl-2-N,2-N-dimethyl-1-N-[(3-methylphenyl)methyl]pentane-1,2-diamine
CID 43106207

Frequently Asked Questions

What is the IUPAC name of 1-N-[(3-fluorophenyl)methyl]-2-N,2-N-dimethylbutane-1,2-diamine;hydrochloride?
The IUPAC name of 1-N-[(3-fluorophenyl)methyl]-2-N,2-N-dimethylbutane-1,2-diamine;hydrochloride (CID 115595836) is 1-N-[(3-fluorophenyl)methyl]-2-N,2-N-dimethylbutane-1,2-diamine;hydrochloride.
What is the SMILES notation for 1-N-[(3-fluorophenyl)methyl]-2-N,2-N-dimethylbutane-1,2-diamine;hydrochloride?
The canonical SMILES for 1-N-[(3-fluorophenyl)methyl]-2-N,2-N-dimethylbutane-1,2-diamine;hydrochloride is CCC(CNCc1cccc(F)c1)N(C)C.Cl.
What is the InChIKey of 1-N-[(3-fluorophenyl)methyl]-2-N,2-N-dimethylbutane-1,2-diamine;hydrochloride?
The InChIKey is HMONADLRTGBBSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21FN2.ClH/c1-4-13(16(2)3)10-15-9-11-6-5-7-12(14)8-11;/h5-8,13,15H,4,9-10H2,1-3H3;1H.
What are the key properties of 1-N-[(3-fluorophenyl)methyl]-2-N,2-N-dimethylbutane-1,2-diamine;hydrochloride?
1-N-[(3-fluorophenyl)methyl]-2-N,2-N-dimethylbutane-1,2-diamine;hydrochloride has a molecular weight of 260.78 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(3-fluorophenyl)methyl]-2-N,2-N-dimethylbutane-1,2-diamine;hydrochloride is sourced from PubChem (CID 115595836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).