(1S)-1-(3-bromophenyl)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]ethanamine

C14H18BrN3 — CID 81381287

IUPAC(1S)-1-(3-bromophenyl)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]ethanamine
SMILESCc1n[nH]c(C)c1CN[C@@H](C)c1cccc(Br)c1
InChIInChI=1S/C14H18BrN3/c1-9(12-5-4-6-13(15)7-12)16-8-14-10(2)17-18-11(14)3/h4-7,9,16H,8H2,1-3H3,(H,17,18)/t9-/m0/s1
InChIKeyRRCFTKFVIDGCJF-VIFPVBQESA-N
MW308.22 g/mol
LogP3.64
Rot. Bonds4

About (1S)-1-(3-bromophenyl)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]ethanamine

(1S)-1-(3-bromophenyl)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]ethanamine (PubChem CID 81381287) has the molecular formula C14H18BrN3 and a molecular weight of 308.22 g/mol. Its IUPAC name is (1S)-1-(3-bromophenyl)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]ethanamine.

Molecular Properties

Compound Name(1S)-1-(3-bromophenyl)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]ethanamine
PubChem CID81381287
Molecular FormulaC14H18BrN3
Molecular Weight308.22 g/mol
Exact Mass307.07
IUPAC Name(1S)-1-(3-bromophenyl)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]ethanamine
SMILESCc1n[nH]c(C)c1CN[C@@H](C)c1cccc(Br)c1
InChIInChI=1S/C14H18BrN3/c1-9(12-5-4-6-13(15)7-12)16-8-14-10(2)17-18-11(14)3/h4-7,9,16H,8H2,1-3H3,(H,17,18)/t9-/m0/s1
InChIKeyRRCFTKFVIDGCJF-VIFPVBQESA-N
XLogP3.64
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.22
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(1R)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-(3-methoxyphenyl)ethanamine
CID 81376295
N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-methyl-1-phenylpropan-1-amine
CID 43685440
(1S)-1-(3-bromophenyl)-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]ethanamine
CID 81381659
N-[1-(3-bromophenyl)ethyl]-3,5-dimethyl-1H-pyrazole-4-carboxamide
CID 54896629
N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-(furan-2-yl)ethanamine
CID 43645072
(1R)-1-(3-bromophenyl)-N-[(2-methylphenyl)methyl]ethanamine
CID 81371674
2-[[[(1S)-1-(3-bromophenyl)ethyl]amino]methyl]-3-chlorophenol
CID 114318274
1-(3-bromophenyl)-N-(pyrimidin-5-ylmethyl)ethanamine
CID 62758584
N-[1-(3-bromophenyl)ethyl]-3-methylbutan-1-amine
CID 43193038
(1S)-1-(3-bromophenyl)-N-[[4-(2-methylpropyl)phenyl]methyl]ethanamine
CID 81382162
(1R)-1-(3-bromophenyl)-N-[(5-bromo-2-pyridinyl)methyl]ethanamine
CID 81381332
(1R)-1-(3-bromophenyl)-N-[(5-bromo-3-pyridinyl)methyl]ethanamine
CID 104797063

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(3-bromophenyl)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]ethanamine?
The IUPAC name of (1S)-1-(3-bromophenyl)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]ethanamine (CID 81381287) is (1S)-1-(3-bromophenyl)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]ethanamine.
What is the SMILES notation for (1S)-1-(3-bromophenyl)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]ethanamine?
The canonical SMILES for (1S)-1-(3-bromophenyl)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]ethanamine is Cc1n[nH]c(C)c1CN[C@@H](C)c1cccc(Br)c1.
What is the InChIKey of (1S)-1-(3-bromophenyl)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]ethanamine?
The InChIKey is RRCFTKFVIDGCJF-VIFPVBQESA-N. The full InChI is InChI=1S/C14H18BrN3/c1-9(12-5-4-6-13(15)7-12)16-8-14-10(2)17-18-11(14)3/h4-7,9,16H,8H2,1-3H3,(H,17,18)/t9-/m0/s1.
What are the key properties of (1S)-1-(3-bromophenyl)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]ethanamine?
(1S)-1-(3-bromophenyl)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]ethanamine has a molecular weight of 308.22 g/mol, XLogP of 3.64, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(3-bromophenyl)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]ethanamine is sourced from PubChem (CID 81381287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).