N-[(1S)-1-(4-bromophenyl)propyl]-5-nitropyridin-2-amine

C14H14BrN3O2 — CID 30640848

IUPACN-[(1S)-1-(4-bromophenyl)propyl]-5-nitropyridin-2-amine
SMILESCC[C@H](Nc1ccc([N+](=O)[O-])cn1)c1ccc(Br)cc1
InChIInChI=1S/C14H14BrN3O2/c1-2-13(10-3-5-11(15)6-4-10)17-14-8-7-12(9-16-14)18(19)20/h3-9,13H,2H2,1H3,(H,16,17)/t13-/m0/s1
InChIKeyDQFPIHUPSDJSNT-ZDUSSCGKSA-N
MW336.19 g/mol
LogP4.32
Rot. Bonds5

About N-[(1S)-1-(4-bromophenyl)propyl]-5-nitropyridin-2-amine

N-[(1S)-1-(4-bromophenyl)propyl]-5-nitropyridin-2-amine (PubChem CID 30640848) has the molecular formula C14H14BrN3O2 and a molecular weight of 336.19 g/mol. Its IUPAC name is N-[(1S)-1-(4-bromophenyl)propyl]-5-nitropyridin-2-amine.

Molecular Properties

Compound NameN-[(1S)-1-(4-bromophenyl)propyl]-5-nitropyridin-2-amine
PubChem CID30640848
Molecular FormulaC14H14BrN3O2
Molecular Weight336.19 g/mol
Exact Mass335.03
IUPAC NameN-[(1S)-1-(4-bromophenyl)propyl]-5-nitropyridin-2-amine
SMILESCC[C@H](Nc1ccc([N+](=O)[O-])cn1)c1ccc(Br)cc1
InChIInChI=1S/C14H14BrN3O2/c1-2-13(10-3-5-11(15)6-4-10)17-14-8-7-12(9-16-14)18(19)20/h3-9,13H,2H2,1H3,(H,16,17)/t13-/m0/s1
InChIKeyDQFPIHUPSDJSNT-ZDUSSCGKSA-N
XLogP4.32
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.19
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[1-(4-methoxyphenyl)propyl]-5-nitropyridin-2-amine
CID 51194316
5-nitro-N-pentan-3-ylpyridin-2-amine
CID 43079595
(2S)-2-[(5-nitro-2-pyridinyl)amino]butan-1-ol
CID 28852088
N-[1-(4-methylphenyl)propyl]-5-nitropyrimidin-2-amine
CID 133467239
N-[1-(4-bromophenyl)propyl]-2-nitroaniline
CID 43218014
3-bromo-5-nitro-N-(1-phenylpropyl)pyridin-2-amine
CID 79534888
N-[(1R)-1-(4-chlorophenyl)ethyl]-5-nitropyridin-2-amine
CID 30640632
4-bromo-N-(5-nitro-2-pyridinyl)benzamide
CID 4180609
N-[1-(3,4-dipropoxyphenyl)ethyl]-5-nitropyridin-2-amine
CID 45351788
5-nitro-N-(1-phenylethyl)pyridin-2-amine
CID 571172
2-[(5-nitro-2-pyridinyl)amino]propanamide
CID 43402589
3-[(5-nitro-2-pyridinyl)amino]butanamide
CID 115647561

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(4-bromophenyl)propyl]-5-nitropyridin-2-amine?
The IUPAC name of N-[(1S)-1-(4-bromophenyl)propyl]-5-nitropyridin-2-amine (CID 30640848) is N-[(1S)-1-(4-bromophenyl)propyl]-5-nitropyridin-2-amine.
What is the SMILES notation for N-[(1S)-1-(4-bromophenyl)propyl]-5-nitropyridin-2-amine?
The canonical SMILES for N-[(1S)-1-(4-bromophenyl)propyl]-5-nitropyridin-2-amine is CC[C@H](Nc1ccc([N+](=O)[O-])cn1)c1ccc(Br)cc1.
What is the InChIKey of N-[(1S)-1-(4-bromophenyl)propyl]-5-nitropyridin-2-amine?
The InChIKey is DQFPIHUPSDJSNT-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H14BrN3O2/c1-2-13(10-3-5-11(15)6-4-10)17-14-8-7-12(9-16-14)18(19)20/h3-9,13H,2H2,1H3,(H,16,17)/t13-/m0/s1.
What are the key properties of N-[(1S)-1-(4-bromophenyl)propyl]-5-nitropyridin-2-amine?
N-[(1S)-1-(4-bromophenyl)propyl]-5-nitropyridin-2-amine has a molecular weight of 336.19 g/mol, XLogP of 4.32, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(4-bromophenyl)propyl]-5-nitropyridin-2-amine is sourced from PubChem (CID 30640848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).