[3-nitro-4-[(2-propyl-1,3-thiazol-4-yl)methoxy]phenyl]methanamine

C14H17N3O3S — CID 61487544

IUPAC[3-nitro-4-[(2-propyl-1,3-thiazol-4-yl)methoxy]phenyl]methanamine
SMILESCCCc1nc(COc2ccc(CN)cc2[N+](=O)[O-])cs1
InChIInChI=1S/C14H17N3O3S/c1-2-3-14-16-11(9-21-14)8-20-13-5-4-10(7-15)6-12(13)17(18)19/h4-6,9H,2-3,7-8,15H2,1H3
InChIKeyMHIZZSXBVOUMPX-UHFFFAOYSA-N
MW307.38 g/mol
LogP3.04
Rot. Bonds7

About [3-nitro-4-[(2-propyl-1,3-thiazol-4-yl)methoxy]phenyl]methanamine

[3-nitro-4-[(2-propyl-1,3-thiazol-4-yl)methoxy]phenyl]methanamine (PubChem CID 61487544) has the molecular formula C14H17N3O3S and a molecular weight of 307.38 g/mol. Its IUPAC name is [3-nitro-4-[(2-propyl-1,3-thiazol-4-yl)methoxy]phenyl]methanamine.

Molecular Properties

Compound Name[3-nitro-4-[(2-propyl-1,3-thiazol-4-yl)methoxy]phenyl]methanamine
PubChem CID61487544
Molecular FormulaC14H17N3O3S
Molecular Weight307.38 g/mol
Exact Mass307.10
IUPAC Name[3-nitro-4-[(2-propyl-1,3-thiazol-4-yl)methoxy]phenyl]methanamine
SMILESCCCc1nc(COc2ccc(CN)cc2[N+](=O)[O-])cs1
InChIInChI=1S/C14H17N3O3S/c1-2-3-14-16-11(9-21-14)8-20-13-5-4-10(7-15)6-12(13)17(18)19/h4-6,9H,2-3,7-8,15H2,1H3
InChIKeyMHIZZSXBVOUMPX-UHFFFAOYSA-N
XLogP3.04
TPSA91.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

1-[4-[(2-ethyl-1,3-thiazol-4-yl)methoxy]-3-nitrophenyl]-N-methylmethanamine
CID 61484657
[5-nitro-2-[(2-propyl-1,3-thiazol-4-yl)methoxy]phenyl]methanol
CID 61487346
[4-(imidazo[2,1-b][1,3]thiazol-6-ylmethoxy)-3-nitrophenyl]methanamine
CID 115331283
2-[(4-fluorophenoxy)methyl]-4-[(4-methyl-2-nitrophenoxy)methyl]-1,3-thiazole
CID 16960575
(3-nitro-4-phenylmethoxyphenyl)methanamine
CID 43319706
[6-methyl-3-[(2-propyl-1,3-thiazol-4-yl)methoxy]-2-pyridinyl]methanamine
CID 79150632
[4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methoxy]-3-nitrophenyl]methanamine
CID 61497027
[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]-3-nitrophenyl]methanamine
CID 60880389
N-[[3-fluoro-4-[(2-propyl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]ethanamine
CID 107687012
[4-[(3,4-difluorophenyl)methoxy]-3-nitrophenyl]methanamine
CID 82918133
[4-(3-ethoxypropoxy)-3-nitrophenyl]methanamine
CID 65176012
(1R)-1-[5-chloro-2-[(2-propyl-1,3-thiazol-4-yl)methoxy]phenyl]ethanamine
CID 63366752

Frequently Asked Questions

What is the IUPAC name of [3-nitro-4-[(2-propyl-1,3-thiazol-4-yl)methoxy]phenyl]methanamine?
The IUPAC name of [3-nitro-4-[(2-propyl-1,3-thiazol-4-yl)methoxy]phenyl]methanamine (CID 61487544) is [3-nitro-4-[(2-propyl-1,3-thiazol-4-yl)methoxy]phenyl]methanamine.
What is the SMILES notation for [3-nitro-4-[(2-propyl-1,3-thiazol-4-yl)methoxy]phenyl]methanamine?
The canonical SMILES for [3-nitro-4-[(2-propyl-1,3-thiazol-4-yl)methoxy]phenyl]methanamine is CCCc1nc(COc2ccc(CN)cc2[N+](=O)[O-])cs1.
What is the InChIKey of [3-nitro-4-[(2-propyl-1,3-thiazol-4-yl)methoxy]phenyl]methanamine?
The InChIKey is MHIZZSXBVOUMPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3S/c1-2-3-14-16-11(9-21-14)8-20-13-5-4-10(7-15)6-12(13)17(18)19/h4-6,9H,2-3,7-8,15H2,1H3.
What are the key properties of [3-nitro-4-[(2-propyl-1,3-thiazol-4-yl)methoxy]phenyl]methanamine?
[3-nitro-4-[(2-propyl-1,3-thiazol-4-yl)methoxy]phenyl]methanamine has a molecular weight of 307.38 g/mol, XLogP of 3.04, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-nitro-4-[(2-propyl-1,3-thiazol-4-yl)methoxy]phenyl]methanamine is sourced from PubChem (CID 61487544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).