N-[[1-(2-bromo-1H-pyrrol-3-yl)pyrrolidin-3-yl]methyl]propan-2-amine

C12H20BrN3 — CID 141399761

IUPACN-[[1-(2-bromo-1H-pyrrol-3-yl)pyrrolidin-3-yl]methyl]propan-2-amine
SMILESCC(C)NCC1CCN(c2cc[nH]c2Br)C1
InChIInChI=1S/C12H20BrN3/c1-9(2)15-7-10-4-6-16(8-10)11-3-5-14-12(11)13/h3,5,9-10,14-15H,4,6-8H2,1-2H3
InChIKeyWJOLWTVZWMMZIS-UHFFFAOYSA-N
MW286.22 g/mol
LogP2.60
Rot. Bonds4

About N-[[1-(2-bromo-1H-pyrrol-3-yl)pyrrolidin-3-yl]methyl]propan-2-amine

N-[[1-(2-bromo-1H-pyrrol-3-yl)pyrrolidin-3-yl]methyl]propan-2-amine (PubChem CID 141399761) has the molecular formula C12H20BrN3 and a molecular weight of 286.22 g/mol. Its IUPAC name is N-[[1-(2-bromo-1H-pyrrol-3-yl)pyrrolidin-3-yl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[1-(2-bromo-1H-pyrrol-3-yl)pyrrolidin-3-yl]methyl]propan-2-amine
PubChem CID141399761
Molecular FormulaC12H20BrN3
Molecular Weight286.22 g/mol
Exact Mass285.08
IUPAC NameN-[[1-(2-bromo-1H-pyrrol-3-yl)pyrrolidin-3-yl]methyl]propan-2-amine
SMILESCC(C)NCC1CCN(c2cc[nH]c2Br)C1
InChIInChI=1S/C12H20BrN3/c1-9(2)15-7-10-4-6-16(8-10)11-3-5-14-12(11)13/h3,5,9-10,14-15H,4,6-8H2,1-2H3
InChIKeyWJOLWTVZWMMZIS-UHFFFAOYSA-N
XLogP2.60
TPSA31.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.22
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-[[1-(2-ethylphenyl)pyrrolidin-3-yl]methyl]propan-2-amine
CID 62513878
N-[[1-(4-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]propan-2-amine
CID 62511752
N-[[1-(2,4,5-trichlorophenyl)pyrrolidin-3-yl]methyl]propan-2-amine
CID 62511727
N-[[1-(6-bromonaphthalen-2-yl)pyrrolidin-3-yl]methyl]propan-2-amine
CID 81266805
N-[[1-(4-bromo-3-fluorophenyl)pyrrolidin-3-yl]methyl]propan-2-amine
CID 65436566
N-[[1-(2-bromo-4-nitrophenyl)piperidin-3-yl]methyl]propan-2-amine
CID 63241451
3-bromo-4-[3-[(propan-2-ylamino)methyl]piperidin-1-yl]benzonitrile
CID 82810544
N-[[1-(4-chloro-2-methoxy-5-methylphenyl)pyrrolidin-3-yl]methyl]propan-2-amine
CID 62512560
N-[[1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]propan-2-amine
CID 62513041
N-[[1-(2-chloro-4-nitrophenyl)piperidin-3-yl]methyl]propan-2-amine
CID 63241404
N-[[1-(3-fluoro-4-methoxyphenyl)pyrrolidin-3-yl]methyl]propan-2-amine
CID 55081581
N-[[1-[3-(methoxymethyl)phenyl]pyrrolidin-3-yl]methyl]propan-2-amine
CID 62512611

Frequently Asked Questions

What is the IUPAC name of N-[[1-(2-bromo-1H-pyrrol-3-yl)pyrrolidin-3-yl]methyl]propan-2-amine?
The IUPAC name of N-[[1-(2-bromo-1H-pyrrol-3-yl)pyrrolidin-3-yl]methyl]propan-2-amine (CID 141399761) is N-[[1-(2-bromo-1H-pyrrol-3-yl)pyrrolidin-3-yl]methyl]propan-2-amine.
What is the SMILES notation for N-[[1-(2-bromo-1H-pyrrol-3-yl)pyrrolidin-3-yl]methyl]propan-2-amine?
The canonical SMILES for N-[[1-(2-bromo-1H-pyrrol-3-yl)pyrrolidin-3-yl]methyl]propan-2-amine is CC(C)NCC1CCN(c2cc[nH]c2Br)C1.
What is the InChIKey of N-[[1-(2-bromo-1H-pyrrol-3-yl)pyrrolidin-3-yl]methyl]propan-2-amine?
The InChIKey is WJOLWTVZWMMZIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20BrN3/c1-9(2)15-7-10-4-6-16(8-10)11-3-5-14-12(11)13/h3,5,9-10,14-15H,4,6-8H2,1-2H3.
What are the key properties of N-[[1-(2-bromo-1H-pyrrol-3-yl)pyrrolidin-3-yl]methyl]propan-2-amine?
N-[[1-(2-bromo-1H-pyrrol-3-yl)pyrrolidin-3-yl]methyl]propan-2-amine has a molecular weight of 286.22 g/mol, XLogP of 2.60, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2-bromo-1H-pyrrol-3-yl)pyrrolidin-3-yl]methyl]propan-2-amine is sourced from PubChem (CID 141399761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).