2-(4-bromophenyl)-N-methyl-3-(1-propan-2-ylpyrazol-3-yl)propan-1-amine

C16H22BrN3 — CID 79441726

IUPAC2-(4-bromophenyl)-N-methyl-3-(1-propan-2-ylpyrazol-3-yl)propan-1-amine
SMILESCNCC(Cc1ccn(C(C)C)n1)c1ccc(Br)cc1
InChIInChI=1S/C16H22BrN3/c1-12(2)20-9-8-16(19-20)10-14(11-18-3)13-4-6-15(17)7-5-13/h4-9,12,14,18H,10-11H2,1-3H3
InChIKeyVRPQKFSFXIMWJI-UHFFFAOYSA-N
MW336.28 g/mol
LogP3.77
Rot. Bonds6

About 2-(4-bromophenyl)-N-methyl-3-(1-propan-2-ylpyrazol-3-yl)propan-1-amine

2-(4-bromophenyl)-N-methyl-3-(1-propan-2-ylpyrazol-3-yl)propan-1-amine (PubChem CID 79441726) has the molecular formula C16H22BrN3 and a molecular weight of 336.28 g/mol. Its IUPAC name is 2-(4-bromophenyl)-N-methyl-3-(1-propan-2-ylpyrazol-3-yl)propan-1-amine.

Molecular Properties

Compound Name2-(4-bromophenyl)-N-methyl-3-(1-propan-2-ylpyrazol-3-yl)propan-1-amine
PubChem CID79441726
Molecular FormulaC16H22BrN3
Molecular Weight336.28 g/mol
Exact Mass335.10
IUPAC Name2-(4-bromophenyl)-N-methyl-3-(1-propan-2-ylpyrazol-3-yl)propan-1-amine
SMILESCNCC(Cc1ccn(C(C)C)n1)c1ccc(Br)cc1
InChIInChI=1S/C16H22BrN3/c1-12(2)20-9-8-16(19-20)10-14(11-18-3)13-4-6-15(17)7-5-13/h4-9,12,14,18H,10-11H2,1-3H3
InChIKeyVRPQKFSFXIMWJI-UHFFFAOYSA-N
XLogP3.77
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.28
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-bromophenyl)-N-methyl-3-(1-propan-2-ylpyrazol-3-yl)propan-1-amine
CID 79443065
1-(4-bromophenyl)-N-methyl-2-(1-propan-2-ylpyrazol-3-yl)ethanamine
CID 64771366
N-[2-(4-bromophenyl)-3-(1-methylpyrazol-3-yl)propyl]-2-methylpropan-1-amine
CID 82870027
N,2-dimethyl-3-(1-propan-2-ylpyrazol-3-yl)propan-1-amine
CID 64773528
3-[3-bromo-2-(4-bromophenyl)propyl]-1-butan-2-ylpyrazole
CID 79434464
2-(4-bromophenyl)-3-(1-pentan-3-ylpyrazol-3-yl)propan-1-amine
CID 79430125
3-[2-(4-bromophenyl)-3-chloropropyl]-1-pentan-3-ylpyrazole
CID 79433889
N-[2-phenyl-3-(1-propan-2-ylpyrazol-3-yl)propyl]cyclopropanamine
CID 65430604
2-phenyl-3-(1-propan-2-ylpyrazol-3-yl)propan-1-amine
CID 65431517
2-[(4-bromophenyl)methyl]-3-(1-propan-2-ylpyrazol-3-yl)propan-1-ol
CID 66059261
1-(3,5-dibromophenyl)-2-(1-propan-2-ylpyrazol-3-yl)ethanamine
CID 107975691
2-[(4-chlorophenyl)methyl]-N-methyl-3-(1-propan-2-ylpyrazol-3-yl)propan-1-amine
CID 64771939

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-N-methyl-3-(1-propan-2-ylpyrazol-3-yl)propan-1-amine?
The IUPAC name of 2-(4-bromophenyl)-N-methyl-3-(1-propan-2-ylpyrazol-3-yl)propan-1-amine (CID 79441726) is 2-(4-bromophenyl)-N-methyl-3-(1-propan-2-ylpyrazol-3-yl)propan-1-amine.
What is the SMILES notation for 2-(4-bromophenyl)-N-methyl-3-(1-propan-2-ylpyrazol-3-yl)propan-1-amine?
The canonical SMILES for 2-(4-bromophenyl)-N-methyl-3-(1-propan-2-ylpyrazol-3-yl)propan-1-amine is CNCC(Cc1ccn(C(C)C)n1)c1ccc(Br)cc1.
What is the InChIKey of 2-(4-bromophenyl)-N-methyl-3-(1-propan-2-ylpyrazol-3-yl)propan-1-amine?
The InChIKey is VRPQKFSFXIMWJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrN3/c1-12(2)20-9-8-16(19-20)10-14(11-18-3)13-4-6-15(17)7-5-13/h4-9,12,14,18H,10-11H2,1-3H3.
What are the key properties of 2-(4-bromophenyl)-N-methyl-3-(1-propan-2-ylpyrazol-3-yl)propan-1-amine?
2-(4-bromophenyl)-N-methyl-3-(1-propan-2-ylpyrazol-3-yl)propan-1-amine has a molecular weight of 336.28 g/mol, XLogP of 3.77, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-N-methyl-3-(1-propan-2-ylpyrazol-3-yl)propan-1-amine is sourced from PubChem (CID 79441726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).