N-[(2-bromo-5-fluorophenyl)methyl]-2-methyl-2-(4-methylpiperazin-1-yl)propan-1-amine

C16H25BrFN3 — CID 103866088

IUPACN-[(2-bromo-5-fluorophenyl)methyl]-2-methyl-2-(4-methylpiperazin-1-yl)propan-1-amine
SMILESCN1CCN(C(C)(C)CNCc2cc(F)ccc2Br)CC1
InChIInChI=1S/C16H25BrFN3/c1-16(2,21-8-6-20(3)7-9-21)12-19-11-13-10-14(18)4-5-15(13)17/h4-5,10,19H,6-9,11-12H2,1-3H3
InChIKeyYHKOHUQLINDFAV-UHFFFAOYSA-N
MW358.30 g/mol
LogP2.70
Rot. Bonds5

About N-[(2-bromo-5-fluorophenyl)methyl]-2-methyl-2-(4-methylpiperazin-1-yl)propan-1-amine

N-[(2-bromo-5-fluorophenyl)methyl]-2-methyl-2-(4-methylpiperazin-1-yl)propan-1-amine (PubChem CID 103866088) has the molecular formula C16H25BrFN3 and a molecular weight of 358.30 g/mol. Its IUPAC name is N-[(2-bromo-5-fluorophenyl)methyl]-2-methyl-2-(4-methylpiperazin-1-yl)propan-1-amine.

Molecular Properties

Compound NameN-[(2-bromo-5-fluorophenyl)methyl]-2-methyl-2-(4-methylpiperazin-1-yl)propan-1-amine
PubChem CID103866088
Molecular FormulaC16H25BrFN3
Molecular Weight358.30 g/mol
Exact Mass357.12
IUPAC NameN-[(2-bromo-5-fluorophenyl)methyl]-2-methyl-2-(4-methylpiperazin-1-yl)propan-1-amine
SMILESCN1CCN(C(C)(C)CNCc2cc(F)ccc2Br)CC1
InChIInChI=1S/C16H25BrFN3/c1-16(2,21-8-6-20(3)7-9-21)12-19-11-13-10-14(18)4-5-15(13)17/h4-5,10,19H,6-9,11-12H2,1-3H3
InChIKeyYHKOHUQLINDFAV-UHFFFAOYSA-N
XLogP2.70
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.30
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-fluoro-4-[[[2-methyl-2-(4-methylpiperazin-1-yl)propyl]amino]methyl]phenol
CID 107685334
2-methyl-N-[(3-methylphenyl)methyl]-2-(4-methylpiperazin-1-yl)propan-1-amine
CID 28728842
N-[(2-bromo-5-fluorophenyl)methyl]-2-methylpropan-1-amine
CID 28566155
N-[(2-bromo-5-fluorophenyl)methyl]-1-(5-fluoro-2-methylphenyl)methanamine
CID 115967971
N-[(2-bromo-5-fluorophenyl)methyl]-2-(4-methylpiperidin-1-yl)ethanamine
CID 103866095
(2R)-1-[(2-bromo-5-fluorophenyl)methylamino]propan-2-ol
CID 93083077
N-[(2-bromo-5-fluorophenyl)methyl]-1-(1-methylpyrrol-3-yl)methanamine
CID 66398559
1-(2-bromo-5-fluorophenyl)-N-methylmethanamine;hydrochloride
CID 86811714
3-[(2-bromo-5-fluorophenyl)methylamino]-3-methylbutan-2-ol
CID 115866772
4-[(2-bromo-5-fluorophenyl)methylamino]-2,2-dimethylbutanenitrile
CID 65248662
N-(1H-imidazol-5-ylmethyl)-2-methyl-2-(4-methylpiperazin-1-yl)propan-1-amine
CID 55109545
N-[(2-bromo-5-fluorophenyl)methyl]-1-(3,5-difluorophenyl)methanamine
CID 115767644

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-5-fluorophenyl)methyl]-2-methyl-2-(4-methylpiperazin-1-yl)propan-1-amine?
The IUPAC name of N-[(2-bromo-5-fluorophenyl)methyl]-2-methyl-2-(4-methylpiperazin-1-yl)propan-1-amine (CID 103866088) is N-[(2-bromo-5-fluorophenyl)methyl]-2-methyl-2-(4-methylpiperazin-1-yl)propan-1-amine.
What is the SMILES notation for N-[(2-bromo-5-fluorophenyl)methyl]-2-methyl-2-(4-methylpiperazin-1-yl)propan-1-amine?
The canonical SMILES for N-[(2-bromo-5-fluorophenyl)methyl]-2-methyl-2-(4-methylpiperazin-1-yl)propan-1-amine is CN1CCN(C(C)(C)CNCc2cc(F)ccc2Br)CC1.
What is the InChIKey of N-[(2-bromo-5-fluorophenyl)methyl]-2-methyl-2-(4-methylpiperazin-1-yl)propan-1-amine?
The InChIKey is YHKOHUQLINDFAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25BrFN3/c1-16(2,21-8-6-20(3)7-9-21)12-19-11-13-10-14(18)4-5-15(13)17/h4-5,10,19H,6-9,11-12H2,1-3H3.
What are the key properties of N-[(2-bromo-5-fluorophenyl)methyl]-2-methyl-2-(4-methylpiperazin-1-yl)propan-1-amine?
N-[(2-bromo-5-fluorophenyl)methyl]-2-methyl-2-(4-methylpiperazin-1-yl)propan-1-amine has a molecular weight of 358.30 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-5-fluorophenyl)methyl]-2-methyl-2-(4-methylpiperazin-1-yl)propan-1-amine is sourced from PubChem (CID 103866088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).