N-[1-(3-bromo-4-fluorophenyl)ethyl]-N-(pyrrolidin-2-ylmethyl)propan-2-amine

C16H24BrFN2 — CID 106603186

IUPACN-[1-(3-bromo-4-fluorophenyl)ethyl]-N-(pyrrolidin-2-ylmethyl)propan-2-amine
SMILESCC(C)N(CC1CCCN1)C(C)c1ccc(F)c(Br)c1
InChIInChI=1S/C16H24BrFN2/c1-11(2)20(10-14-5-4-8-19-14)12(3)13-6-7-16(18)15(17)9-13/h6-7,9,11-12,14,19H,4-5,8,10H2,1-3H3
InChIKeyOHJHCMPAUZGVRO-UHFFFAOYSA-N
MW343.28 g/mol
LogP4.11
Rot. Bonds5

About N-[1-(3-bromo-4-fluorophenyl)ethyl]-N-(pyrrolidin-2-ylmethyl)propan-2-amine

N-[1-(3-bromo-4-fluorophenyl)ethyl]-N-(pyrrolidin-2-ylmethyl)propan-2-amine (PubChem CID 106603186) has the molecular formula C16H24BrFN2 and a molecular weight of 343.28 g/mol. Its IUPAC name is N-[1-(3-bromo-4-fluorophenyl)ethyl]-N-(pyrrolidin-2-ylmethyl)propan-2-amine.

Molecular Properties

Compound NameN-[1-(3-bromo-4-fluorophenyl)ethyl]-N-(pyrrolidin-2-ylmethyl)propan-2-amine
PubChem CID106603186
Molecular FormulaC16H24BrFN2
Molecular Weight343.28 g/mol
Exact Mass342.11
IUPAC NameN-[1-(3-bromo-4-fluorophenyl)ethyl]-N-(pyrrolidin-2-ylmethyl)propan-2-amine
SMILESCC(C)N(CC1CCCN1)C(C)c1ccc(F)c(Br)c1
InChIInChI=1S/C16H24BrFN2/c1-11(2)20(10-14-5-4-8-19-14)12(3)13-6-7-16(18)15(17)9-13/h6-7,9,11-12,14,19H,4-5,8,10H2,1-3H3
InChIKeyOHJHCMPAUZGVRO-UHFFFAOYSA-N
XLogP4.11
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.28
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[1-(3-methoxyphenyl)ethyl]-N-(pyrrolidin-2-ylmethyl)propan-2-amine
CID 106603171
1-(4-fluorophenyl)-N-propan-2-yl-N-(pyrrolidin-2-ylmethyl)propan-1-amine
CID 106602815
N-[1-(2-bromophenyl)ethyl]-N-(piperidin-2-ylmethyl)propan-2-amine
CID 106621969
3-fluoro-4-[1-[piperidin-2-ylmethyl(propan-2-yl)amino]ethyl]phenol
CID 107720853
N-(piperidin-2-ylmethyl)-N-(1-pyridin-4-ylethyl)propan-2-amine
CID 106622229
1-(4-chlorophenyl)-N-methyl-N-(pyrrolidin-2-ylmethyl)ethanamine
CID 62980654
N-[1-(3-bromo-4-fluorophenyl)ethyl]-N-methylazepan-4-amine
CID 107172117
1-(3,4-difluorophenyl)-N-(2-methoxyethyl)-N-(pyrrolidin-2-ylmethyl)ethanamine
CID 106605901
N-[1-(3-chloro-4-fluorophenyl)ethyl]-N-(piperidin-3-ylmethyl)propan-2-amine
CID 106624124
2-[1-[propan-2-yl(pyrrolidin-2-ylmethyl)amino]ethyl]benzene-1,4-diol
CID 106603167
4-[1-[propan-2-yl(pyrrolidin-2-ylmethyl)amino]ethyl]benzene-1,3-diol
CID 106602925
N-[1-(2-chloro-4-fluorophenyl)ethyl]-N-(piperidin-2-ylmethyl)propan-2-amine
CID 106622086

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-bromo-4-fluorophenyl)ethyl]-N-(pyrrolidin-2-ylmethyl)propan-2-amine?
The IUPAC name of N-[1-(3-bromo-4-fluorophenyl)ethyl]-N-(pyrrolidin-2-ylmethyl)propan-2-amine (CID 106603186) is N-[1-(3-bromo-4-fluorophenyl)ethyl]-N-(pyrrolidin-2-ylmethyl)propan-2-amine.
What is the SMILES notation for N-[1-(3-bromo-4-fluorophenyl)ethyl]-N-(pyrrolidin-2-ylmethyl)propan-2-amine?
The canonical SMILES for N-[1-(3-bromo-4-fluorophenyl)ethyl]-N-(pyrrolidin-2-ylmethyl)propan-2-amine is CC(C)N(CC1CCCN1)C(C)c1ccc(F)c(Br)c1.
What is the InChIKey of N-[1-(3-bromo-4-fluorophenyl)ethyl]-N-(pyrrolidin-2-ylmethyl)propan-2-amine?
The InChIKey is OHJHCMPAUZGVRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrFN2/c1-11(2)20(10-14-5-4-8-19-14)12(3)13-6-7-16(18)15(17)9-13/h6-7,9,11-12,14,19H,4-5,8,10H2,1-3H3.
What are the key properties of N-[1-(3-bromo-4-fluorophenyl)ethyl]-N-(pyrrolidin-2-ylmethyl)propan-2-amine?
N-[1-(3-bromo-4-fluorophenyl)ethyl]-N-(pyrrolidin-2-ylmethyl)propan-2-amine has a molecular weight of 343.28 g/mol, XLogP of 4.11, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-bromo-4-fluorophenyl)ethyl]-N-(pyrrolidin-2-ylmethyl)propan-2-amine is sourced from PubChem (CID 106603186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).