3-N-[(3,5-difluorophenyl)methyl]-3-N-methylbutane-1,3-diamine

C12H18F2N2 — CID 105402870

IUPAC3-N-[(3,5-difluorophenyl)methyl]-3-N-methylbutane-1,3-diamine
SMILESCC(CCN)N(C)Cc1cc(F)cc(F)c1
InChIInChI=1S/C12H18F2N2/c1-9(3-4-15)16(2)8-10-5-11(13)7-12(14)6-10/h5-7,9H,3-4,8,15H2,1-2H3
InChIKeyGVFIOYXATKIAKM-UHFFFAOYSA-N
MW228.29 g/mol
LogP2.13
Rot. Bonds5

About 3-N-[(3,5-difluorophenyl)methyl]-3-N-methylbutane-1,3-diamine

3-N-[(3,5-difluorophenyl)methyl]-3-N-methylbutane-1,3-diamine (PubChem CID 105402870) has the molecular formula C12H18F2N2 and a molecular weight of 228.29 g/mol. Its IUPAC name is 3-N-[(3,5-difluorophenyl)methyl]-3-N-methylbutane-1,3-diamine.

Molecular Properties

Compound Name3-N-[(3,5-difluorophenyl)methyl]-3-N-methylbutane-1,3-diamine
PubChem CID105402870
Molecular FormulaC12H18F2N2
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Name3-N-[(3,5-difluorophenyl)methyl]-3-N-methylbutane-1,3-diamine
SMILESCC(CCN)N(C)Cc1cc(F)cc(F)c1
InChIInChI=1S/C12H18F2N2/c1-9(3-4-15)16(2)8-10-5-11(13)7-12(14)6-10/h5-7,9H,3-4,8,15H2,1-2H3
InChIKeyGVFIOYXATKIAKM-UHFFFAOYSA-N
XLogP2.13
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-N-[(3-bromo-5-fluorophenyl)methyl]-2-N-methylpropane-1,2-diamine;hydrochloride
CID 119924830
3-N-[(3-chlorophenyl)methyl]-3-N-methylbutane-1,3-diamine
CID 61413472
3-N-(furan-3-ylmethyl)-3-N-methylbutane-1,3-diamine
CID 61421973
[3-[[butan-2-yl(methyl)amino]methyl]-5-fluorophenyl]boronic acid
CID 79710876
N'-[(3,5-difluorophenyl)methyl]-N'-propan-2-ylpropane-1,3-diamine
CID 105402796
[3-fluoro-5-[[methyl(4-methylpentan-2-yl)amino]methyl]phenyl]boronic acid
CID 79710580
3-N-[(2,4-dichlorophenyl)methyl]-3-N-methylbutane-1,3-diamine
CID 117040409
3-fluoro-5-[[methyl(1-methylsulfanylpropan-2-yl)amino]methyl]benzonitrile
CID 112659601
3-N-methyl-3-N-[(2-methyl-1,3-benzoxazol-6-yl)methyl]butane-1,3-diamine
CID 117040391
3-N-methyl-3-N-[(2-methyl-1,3-benzoxazol-5-yl)methyl]butane-1,3-diamine
CID 117040397
N-[(3-bromo-5-fluorophenyl)methyl]-N-methylpentan-3-amine
CID 79706560
N-[(3-bromo-5-fluorophenyl)methyl]-N-methyl-1-thiophen-2-ylpropan-2-amine
CID 79707012

Frequently Asked Questions

What is the IUPAC name of 3-N-[(3,5-difluorophenyl)methyl]-3-N-methylbutane-1,3-diamine?
The IUPAC name of 3-N-[(3,5-difluorophenyl)methyl]-3-N-methylbutane-1,3-diamine (CID 105402870) is 3-N-[(3,5-difluorophenyl)methyl]-3-N-methylbutane-1,3-diamine.
What is the SMILES notation for 3-N-[(3,5-difluorophenyl)methyl]-3-N-methylbutane-1,3-diamine?
The canonical SMILES for 3-N-[(3,5-difluorophenyl)methyl]-3-N-methylbutane-1,3-diamine is CC(CCN)N(C)Cc1cc(F)cc(F)c1.
What is the InChIKey of 3-N-[(3,5-difluorophenyl)methyl]-3-N-methylbutane-1,3-diamine?
The InChIKey is GVFIOYXATKIAKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F2N2/c1-9(3-4-15)16(2)8-10-5-11(13)7-12(14)6-10/h5-7,9H,3-4,8,15H2,1-2H3.
What are the key properties of 3-N-[(3,5-difluorophenyl)methyl]-3-N-methylbutane-1,3-diamine?
3-N-[(3,5-difluorophenyl)methyl]-3-N-methylbutane-1,3-diamine has a molecular weight of 228.29 g/mol, XLogP of 2.13, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[(3,5-difluorophenyl)methyl]-3-N-methylbutane-1,3-diamine is sourced from PubChem (CID 105402870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).