(1S)-1-(3-bromophenyl)-N-[(1-propylpyrrol-2-yl)methyl]ethanamine

C16H21BrN2 — CID 81382188

IUPAC(1S)-1-(3-bromophenyl)-N-[(1-propylpyrrol-2-yl)methyl]ethanamine
SMILESCCCn1cccc1CN[C@@H](C)c1cccc(Br)c1
InChIInChI=1S/C16H21BrN2/c1-3-9-19-10-5-8-16(19)12-18-13(2)14-6-4-7-15(17)11-14/h4-8,10-11,13,18H,3,9,12H2,1-2H3/t13-/m0/s1
InChIKeyQSDUUCKEDDAELD-ZDUSSCGKSA-N
MW321.26 g/mol
LogP4.51
Rot. Bonds6

About (1S)-1-(3-bromophenyl)-N-[(1-propylpyrrol-2-yl)methyl]ethanamine

(1S)-1-(3-bromophenyl)-N-[(1-propylpyrrol-2-yl)methyl]ethanamine (PubChem CID 81382188) has the molecular formula C16H21BrN2 and a molecular weight of 321.26 g/mol. Its IUPAC name is (1S)-1-(3-bromophenyl)-N-[(1-propylpyrrol-2-yl)methyl]ethanamine.

Molecular Properties

Compound Name(1S)-1-(3-bromophenyl)-N-[(1-propylpyrrol-2-yl)methyl]ethanamine
PubChem CID81382188
Molecular FormulaC16H21BrN2
Molecular Weight321.26 g/mol
Exact Mass320.09
IUPAC Name(1S)-1-(3-bromophenyl)-N-[(1-propylpyrrol-2-yl)methyl]ethanamine
SMILESCCCn1cccc1CN[C@@H](C)c1cccc(Br)c1
InChIInChI=1S/C16H21BrN2/c1-3-9-19-10-5-8-16(19)12-18-13(2)14-6-4-7-15(17)11-14/h4-8,10-11,13,18H,3,9,12H2,1-2H3/t13-/m0/s1
InChIKeyQSDUUCKEDDAELD-ZDUSSCGKSA-N
XLogP4.51
TPSA16.96 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.26
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(1S)-1-phenyl-N-[(1-propylpyrrol-2-yl)methyl]ethanamine
CID 81351106
N-[(1-propylpyrrol-2-yl)methyl]-1-pyridin-3-ylethanamine
CID 66411298
1-(3-bromophenyl)-N-[(2-methylpyrazol-3-yl)methyl]ethanamine
CID 43673323
(1S)-1-(4-bromophenyl)-N-[(1-ethylpyrrol-2-yl)methyl]ethanamine
CID 81359776
3-methyl-N-[(1-propylpyrrol-2-yl)methyl]butan-2-amine
CID 66411114
(1S)-1-(3-bromophenyl)-N-[(2,5-dimethylpyrazol-3-yl)methyl]ethanamine
CID 81376018
(1S)-1-(2-methylphenyl)-N-[(1-propylpyrrol-2-yl)methyl]ethanamine
CID 81375246
1-(2,4-dimethylphenyl)-N-[(1-propylpyrrol-2-yl)methyl]ethanamine
CID 66410790
(1R)-1-(3-bromophenyl)-N-[(1-methylpyrazol-3-yl)methyl]ethanamine
CID 82865696
(1S)-1-(3-bromophenyl)-N-[[4-(2-methylpropyl)phenyl]methyl]ethanamine
CID 81382162
N-[1-(3-bromophenyl)ethyl]butan-1-amine
CID 43192396
4-[[[(1R)-1-(3-bromophenyl)ethyl]amino]methyl]phenol
CID 81381238

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(3-bromophenyl)-N-[(1-propylpyrrol-2-yl)methyl]ethanamine?
The IUPAC name of (1S)-1-(3-bromophenyl)-N-[(1-propylpyrrol-2-yl)methyl]ethanamine (CID 81382188) is (1S)-1-(3-bromophenyl)-N-[(1-propylpyrrol-2-yl)methyl]ethanamine.
What is the SMILES notation for (1S)-1-(3-bromophenyl)-N-[(1-propylpyrrol-2-yl)methyl]ethanamine?
The canonical SMILES for (1S)-1-(3-bromophenyl)-N-[(1-propylpyrrol-2-yl)methyl]ethanamine is CCCn1cccc1CN[C@@H](C)c1cccc(Br)c1.
What is the InChIKey of (1S)-1-(3-bromophenyl)-N-[(1-propylpyrrol-2-yl)methyl]ethanamine?
The InChIKey is QSDUUCKEDDAELD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H21BrN2/c1-3-9-19-10-5-8-16(19)12-18-13(2)14-6-4-7-15(17)11-14/h4-8,10-11,13,18H,3,9,12H2,1-2H3/t13-/m0/s1.
What are the key properties of (1S)-1-(3-bromophenyl)-N-[(1-propylpyrrol-2-yl)methyl]ethanamine?
(1S)-1-(3-bromophenyl)-N-[(1-propylpyrrol-2-yl)methyl]ethanamine has a molecular weight of 321.26 g/mol, XLogP of 4.51, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(3-bromophenyl)-N-[(1-propylpyrrol-2-yl)methyl]ethanamine is sourced from PubChem (CID 81382188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).