N-[1-(4-methyl-3-nitrophenyl)ethyl]-2-(1,3-thiazol-2-yl)propan-1-amine

C15H19N3O2S — CID 104584889

IUPACN-[1-(4-methyl-3-nitrophenyl)ethyl]-2-(1,3-thiazol-2-yl)propan-1-amine
SMILESCc1ccc(C(C)NCC(C)c2nccs2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H19N3O2S/c1-10-4-5-13(8-14(10)18(19)20)12(3)17-9-11(2)15-16-6-7-21-15/h4-8,11-12,17H,9H2,1-3H3
InChIKeyYECWQUBMYQAEJV-UHFFFAOYSA-N
MW305.40 g/mol
LogP3.81
Rot. Bonds6

About N-[1-(4-methyl-3-nitrophenyl)ethyl]-2-(1,3-thiazol-2-yl)propan-1-amine

N-[1-(4-methyl-3-nitrophenyl)ethyl]-2-(1,3-thiazol-2-yl)propan-1-amine (PubChem CID 104584889) has the molecular formula C15H19N3O2S and a molecular weight of 305.40 g/mol. Its IUPAC name is N-[1-(4-methyl-3-nitrophenyl)ethyl]-2-(1,3-thiazol-2-yl)propan-1-amine.

Molecular Properties

Compound NameN-[1-(4-methyl-3-nitrophenyl)ethyl]-2-(1,3-thiazol-2-yl)propan-1-amine
PubChem CID104584889
Molecular FormulaC15H19N3O2S
Molecular Weight305.40 g/mol
Exact Mass305.12
IUPAC NameN-[1-(4-methyl-3-nitrophenyl)ethyl]-2-(1,3-thiazol-2-yl)propan-1-amine
SMILESCc1ccc(C(C)NCC(C)c2nccs2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H19N3O2S/c1-10-4-5-13(8-14(10)18(19)20)12(3)17-9-11(2)15-16-6-7-21-15/h4-8,11-12,17H,9H2,1-3H3
InChIKeyYECWQUBMYQAEJV-UHFFFAOYSA-N
XLogP3.81
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(3-nitrophenyl)ethyl]-2-(1,3-thiazol-2-yl)propan-1-amine
CID 104585029
4-[1-[2-(1,3-thiazol-2-yl)propylamino]ethyl]benzenesulfonamide
CID 104585008
(1S)-2-[[(1R)-1-(4-methyl-3-nitrophenyl)ethyl]amino]-1-thiophen-3-ylethanol
CID 97232542
2-[1-(4-methyl-3-nitrophenyl)ethylamino]acetonitrile
CID 84598222
1-(4-methyl-3-nitrophenyl)-N-(1,3-thiazol-5-ylmethyl)ethanamine
CID 115732739
1-(4-methyl-3-nitrophenyl)-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]ethanamine
CID 75483189
(2S)-N-[(1S)-1-(2-methoxy-4-pyridinyl)ethyl]-2-(1,3-thiazol-2-yl)propan-1-amine
CID 124846660
N-(1H-imidazol-2-ylmethyl)-1-(4-methyl-3-nitrophenyl)ethanamine
CID 64546047
3-methyl-5-nitro-N-[2-(1,3-thiazol-2-yl)propyl]pyridin-2-amine
CID 104577326
3-[1-[2-(1,3-thiazol-2-yl)propylamino]ethyl]benzenesulfonamide
CID 104585100
N-[3-[1-[2-(1,3-thiazol-2-yl)propylamino]ethyl]phenyl]acetamide
CID 104584995
4-methyl-3-nitro-N-[2-(1,3-thiazol-2-yl)propyl]pyridin-2-amine
CID 104577201

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-methyl-3-nitrophenyl)ethyl]-2-(1,3-thiazol-2-yl)propan-1-amine?
The IUPAC name of N-[1-(4-methyl-3-nitrophenyl)ethyl]-2-(1,3-thiazol-2-yl)propan-1-amine (CID 104584889) is N-[1-(4-methyl-3-nitrophenyl)ethyl]-2-(1,3-thiazol-2-yl)propan-1-amine.
What is the SMILES notation for N-[1-(4-methyl-3-nitrophenyl)ethyl]-2-(1,3-thiazol-2-yl)propan-1-amine?
The canonical SMILES for N-[1-(4-methyl-3-nitrophenyl)ethyl]-2-(1,3-thiazol-2-yl)propan-1-amine is Cc1ccc(C(C)NCC(C)c2nccs2)cc1[N+](=O)[O-].
What is the InChIKey of N-[1-(4-methyl-3-nitrophenyl)ethyl]-2-(1,3-thiazol-2-yl)propan-1-amine?
The InChIKey is YECWQUBMYQAEJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2S/c1-10-4-5-13(8-14(10)18(19)20)12(3)17-9-11(2)15-16-6-7-21-15/h4-8,11-12,17H,9H2,1-3H3.
What are the key properties of N-[1-(4-methyl-3-nitrophenyl)ethyl]-2-(1,3-thiazol-2-yl)propan-1-amine?
N-[1-(4-methyl-3-nitrophenyl)ethyl]-2-(1,3-thiazol-2-yl)propan-1-amine has a molecular weight of 305.40 g/mol, XLogP of 3.81, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-methyl-3-nitrophenyl)ethyl]-2-(1,3-thiazol-2-yl)propan-1-amine is sourced from PubChem (CID 104584889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).