1-(3-bromo-2,6-difluorophenyl)-N',N'-dimethyl-N-propylpropane-1,3-diamine

C14H21BrF2N2 — CID 106942928

IUPAC1-(3-bromo-2,6-difluorophenyl)-N',N'-dimethyl-N-propylpropane-1,3-diamine
SMILESCCCNC(CCN(C)C)c1c(F)ccc(Br)c1F
InChIInChI=1S/C14H21BrF2N2/c1-4-8-18-12(7-9-19(2)3)13-11(16)6-5-10(15)14(13)17/h5-6,12,18H,4,7-9H2,1-3H3
InChIKeyCFWAMYVJJLSPDO-UHFFFAOYSA-N
MW335.24 g/mol
LogP3.72
Rot. Bonds7

About 1-(3-bromo-2,6-difluorophenyl)-N',N'-dimethyl-N-propylpropane-1,3-diamine

1-(3-bromo-2,6-difluorophenyl)-N',N'-dimethyl-N-propylpropane-1,3-diamine (PubChem CID 106942928) has the molecular formula C14H21BrF2N2 and a molecular weight of 335.24 g/mol. Its IUPAC name is 1-(3-bromo-2,6-difluorophenyl)-N',N'-dimethyl-N-propylpropane-1,3-diamine.

Molecular Properties

Compound Name1-(3-bromo-2,6-difluorophenyl)-N',N'-dimethyl-N-propylpropane-1,3-diamine
PubChem CID106942928
Molecular FormulaC14H21BrF2N2
Molecular Weight335.24 g/mol
Exact Mass334.09
IUPAC Name1-(3-bromo-2,6-difluorophenyl)-N',N'-dimethyl-N-propylpropane-1,3-diamine
SMILESCCCNC(CCN(C)C)c1c(F)ccc(Br)c1F
InChIInChI=1S/C14H21BrF2N2/c1-4-8-18-12(7-9-19(2)3)13-11(16)6-5-10(15)14(13)17/h5-6,12,18H,4,7-9H2,1-3H3
InChIKeyCFWAMYVJJLSPDO-UHFFFAOYSA-N
XLogP3.72
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.24
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

1-(3-bromo-2,6-difluorophenyl)-N',N'-diethyl-N-propylpropane-1,3-diamine
CID 106942768
1-(3-bromo-2,6-difluorophenyl)-N-propylpentan-1-amine
CID 106942793
3-(3-bromo-2,6-difluorophenyl)-3-hydrazinyl-N,N-dimethylpropan-1-amine
CID 106945415
N-[1-(3-bromo-2,6-difluorophenyl)-2-tert-butylsulfanylethyl]propan-1-amine
CID 106942553
N-[1-(3-bromo-2,6-difluorophenyl)-2-butan-2-ylsulfanylethyl]propan-1-amine
CID 106942561
1-(3-bromo-2,6-difluorophenyl)-N-ethylheptan-1-amine
CID 106945022
1-(2-fluoro-5-methylphenyl)-N',N'-dimethyl-N-propylpropane-1,3-diamine
CID 115346847
N-[1-(3-bromo-2,6-difluorophenyl)-2,2-diethoxyethyl]propan-1-amine
CID 106942807
3-(2,6-difluoro-3-methylphenyl)-3-hydrazinyl-N,N-dimethylpropan-1-amine
CID 105259156
1-(3-bromo-2,6-difluorophenyl)-N-ethyl-2-methoxyethanamine
CID 106942336
N-[(3-bromo-2,6-difluorophenyl)-(4-methylcyclohexyl)methyl]propan-1-amine
CID 106942372
1-(3-bromo-2,6-difluorophenyl)-2-ethoxy-N-propylbutan-1-amine
CID 106943029

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2,6-difluorophenyl)-N',N'-dimethyl-N-propylpropane-1,3-diamine?
The IUPAC name of 1-(3-bromo-2,6-difluorophenyl)-N',N'-dimethyl-N-propylpropane-1,3-diamine (CID 106942928) is 1-(3-bromo-2,6-difluorophenyl)-N',N'-dimethyl-N-propylpropane-1,3-diamine.
What is the SMILES notation for 1-(3-bromo-2,6-difluorophenyl)-N',N'-dimethyl-N-propylpropane-1,3-diamine?
The canonical SMILES for 1-(3-bromo-2,6-difluorophenyl)-N',N'-dimethyl-N-propylpropane-1,3-diamine is CCCNC(CCN(C)C)c1c(F)ccc(Br)c1F.
What is the InChIKey of 1-(3-bromo-2,6-difluorophenyl)-N',N'-dimethyl-N-propylpropane-1,3-diamine?
The InChIKey is CFWAMYVJJLSPDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrF2N2/c1-4-8-18-12(7-9-19(2)3)13-11(16)6-5-10(15)14(13)17/h5-6,12,18H,4,7-9H2,1-3H3.
What are the key properties of 1-(3-bromo-2,6-difluorophenyl)-N',N'-dimethyl-N-propylpropane-1,3-diamine?
1-(3-bromo-2,6-difluorophenyl)-N',N'-dimethyl-N-propylpropane-1,3-diamine has a molecular weight of 335.24 g/mol, XLogP of 3.72, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-2,6-difluorophenyl)-N',N'-dimethyl-N-propylpropane-1,3-diamine is sourced from PubChem (CID 106942928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).