N-[1-(3-bromophenyl)ethyl]-3-methyl-2-pyrrolidin-1-ylbutan-1-amine

C17H27BrN2 — CID 43207807

IUPACN-[1-(3-bromophenyl)ethyl]-3-methyl-2-pyrrolidin-1-ylbutan-1-amine
SMILESCC(NCC(C(C)C)N1CCCC1)c1cccc(Br)c1
InChIInChI=1S/C17H27BrN2/c1-13(2)17(20-9-4-5-10-20)12-19-14(3)15-7-6-8-16(18)11-15/h6-8,11,13-14,17,19H,4-5,9-10,12H2,1-3H3
InChIKeyWXTJJEVCYNIMHG-UHFFFAOYSA-N
MW339.32 g/mol
LogP4.22
Rot. Bonds6

About N-[1-(3-bromophenyl)ethyl]-3-methyl-2-pyrrolidin-1-ylbutan-1-amine

N-[1-(3-bromophenyl)ethyl]-3-methyl-2-pyrrolidin-1-ylbutan-1-amine (PubChem CID 43207807) has the molecular formula C17H27BrN2 and a molecular weight of 339.32 g/mol. Its IUPAC name is N-[1-(3-bromophenyl)ethyl]-3-methyl-2-pyrrolidin-1-ylbutan-1-amine.

Molecular Properties

Compound NameN-[1-(3-bromophenyl)ethyl]-3-methyl-2-pyrrolidin-1-ylbutan-1-amine
PubChem CID43207807
Molecular FormulaC17H27BrN2
Molecular Weight339.32 g/mol
Exact Mass338.14
IUPAC NameN-[1-(3-bromophenyl)ethyl]-3-methyl-2-pyrrolidin-1-ylbutan-1-amine
SMILESCC(NCC(C(C)C)N1CCCC1)c1cccc(Br)c1
InChIInChI=1S/C17H27BrN2/c1-13(2)17(20-9-4-5-10-20)12-19-14(3)15-7-6-8-16(18)11-15/h6-8,11,13-14,17,19H,4-5,9-10,12H2,1-3H3
InChIKeyWXTJJEVCYNIMHG-UHFFFAOYSA-N
XLogP4.22
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.32
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-1-[[(1S)-1-(3-bromophenyl)ethyl]amino]propan-2-ol
CID 93082223
N-[1-(3-bromophenyl)ethyl]-3-pyrrolidin-1-ylpropan-1-amine
CID 43203840
N-[1-(2-chlorophenyl)ethyl]-3-methyl-2-pyrrolidin-1-ylbutan-1-amine
CID 43100745
N-[1-(3-bromothiophen-2-yl)ethyl]-3-methyl-2-pyrrolidin-1-ylbutan-1-amine
CID 43771631
N-[1-(3-chlorophenyl)propyl]-3-methyl-2-pyrrolidin-1-ylbutan-1-amine
CID 43104352
(1S)-1-(3-bromophenyl)-N-[(1-methylpiperidin-2-yl)methyl]ethanamine
CID 81381366
N-[1-(3-bromophenyl)ethyl]-1-piperidin-1-ylpropan-2-amine
CID 43749141
N-[1-(3-bromophenyl)ethyl]-2,2-dimethylpropan-1-amine
CID 61166809
1-[(3-bromophenyl)-piperidin-1-ylmethyl]piperidine
CID 71395671
3-[[(1R)-1-(3-bromophenyl)ethyl]amino]-1,1,1-trifluoropropan-2-ol
CID 81381755
3-methyl-N-[1-(5-methylfuran-2-yl)ethyl]-2-pyrrolidin-1-ylbutan-1-amine
CID 43207823
N-[1-(3-bromophenyl)ethyl]-2-methyl-3-methylsulfonylpropan-1-amine
CID 75471654

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-bromophenyl)ethyl]-3-methyl-2-pyrrolidin-1-ylbutan-1-amine?
The IUPAC name of N-[1-(3-bromophenyl)ethyl]-3-methyl-2-pyrrolidin-1-ylbutan-1-amine (CID 43207807) is N-[1-(3-bromophenyl)ethyl]-3-methyl-2-pyrrolidin-1-ylbutan-1-amine.
What is the SMILES notation for N-[1-(3-bromophenyl)ethyl]-3-methyl-2-pyrrolidin-1-ylbutan-1-amine?
The canonical SMILES for N-[1-(3-bromophenyl)ethyl]-3-methyl-2-pyrrolidin-1-ylbutan-1-amine is CC(NCC(C(C)C)N1CCCC1)c1cccc(Br)c1.
What is the InChIKey of N-[1-(3-bromophenyl)ethyl]-3-methyl-2-pyrrolidin-1-ylbutan-1-amine?
The InChIKey is WXTJJEVCYNIMHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27BrN2/c1-13(2)17(20-9-4-5-10-20)12-19-14(3)15-7-6-8-16(18)11-15/h6-8,11,13-14,17,19H,4-5,9-10,12H2,1-3H3.
What are the key properties of N-[1-(3-bromophenyl)ethyl]-3-methyl-2-pyrrolidin-1-ylbutan-1-amine?
N-[1-(3-bromophenyl)ethyl]-3-methyl-2-pyrrolidin-1-ylbutan-1-amine has a molecular weight of 339.32 g/mol, XLogP of 4.22, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-bromophenyl)ethyl]-3-methyl-2-pyrrolidin-1-ylbutan-1-amine is sourced from PubChem (CID 43207807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).