2-[(2,4-dinitrophenyl)methylamino]propan-1-ol

C10H13N3O5 — CID 66224134

IUPAC2-[(2,4-dinitrophenyl)methylamino]propan-1-ol
SMILESCC(CO)NCc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C10H13N3O5/c1-7(6-14)11-5-8-2-3-9(12(15)16)4-10(8)13(17)18/h2-4,7,11,14H,5-6H2,1H3
InChIKeyHEFNSVCSBJYUAV-UHFFFAOYSA-N
MW255.23 g/mol
LogP0.97
Rot. Bonds6

About 2-[(2,4-dinitrophenyl)methylamino]propan-1-ol

2-[(2,4-dinitrophenyl)methylamino]propan-1-ol (PubChem CID 66224134) has the molecular formula C10H13N3O5 and a molecular weight of 255.23 g/mol. Its IUPAC name is 2-[(2,4-dinitrophenyl)methylamino]propan-1-ol.

Molecular Properties

Compound Name2-[(2,4-dinitrophenyl)methylamino]propan-1-ol
PubChem CID66224134
Molecular FormulaC10H13N3O5
Molecular Weight255.23 g/mol
Exact Mass255.09
IUPAC Name2-[(2,4-dinitrophenyl)methylamino]propan-1-ol
SMILESCC(CO)NCc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C10H13N3O5/c1-7(6-14)11-5-8-2-3-9(12(15)16)4-10(8)13(17)18/h2-4,7,11,14H,5-6H2,1H3
InChIKeyHEFNSVCSBJYUAV-UHFFFAOYSA-N
XLogP0.97
TPSA118.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.23
LogP ≤ 50.97
H-Bond Donors ≤ 52
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

N-[(2,4-dinitrophenyl)methyl]butan-2-amine
CID 66223271
N-[(2,4-dinitrophenyl)methyl]pentan-2-amine
CID 66223912
2-[(2-chloro-5-nitrophenyl)methylamino]propan-1-ol
CID 43499430
N-[(2,4-dinitrophenyl)methyl]-3-methylpentan-2-amine
CID 66223705
2-[(2-fluoro-3-nitrophenyl)methylamino]propan-1-ol
CID 107348946
2-[(2,4-dinitrophenyl)methylamino]pentanoic acid
CID 66220925
N-[(2,4-dinitrophenyl)methyl]-1-methoxybutan-2-amine
CID 66222001
4-(2,4-dinitrophenyl)butan-2-ol
CID 66223081
(2S)-2-[(4-chloro-2-nitrophenyl)methylamino]-3-methylbutan-1-ol
CID 79249241
1-N-[(2,4-dinitrophenyl)methyl]-2-N,2-N-dimethylpropane-1,2-diamine
CID 66221780
4-[(1-hydroxypropan-2-ylamino)methyl]-2-nitrophenol
CID 115656426
4-(2,4-dinitrophenyl)-N-ethyl-3-methylbutan-2-amine
CID 66222011

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dinitrophenyl)methylamino]propan-1-ol?
The IUPAC name of 2-[(2,4-dinitrophenyl)methylamino]propan-1-ol (CID 66224134) is 2-[(2,4-dinitrophenyl)methylamino]propan-1-ol.
What is the SMILES notation for 2-[(2,4-dinitrophenyl)methylamino]propan-1-ol?
The canonical SMILES for 2-[(2,4-dinitrophenyl)methylamino]propan-1-ol is CC(CO)NCc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of 2-[(2,4-dinitrophenyl)methylamino]propan-1-ol?
The InChIKey is HEFNSVCSBJYUAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O5/c1-7(6-14)11-5-8-2-3-9(12(15)16)4-10(8)13(17)18/h2-4,7,11,14H,5-6H2,1H3.
What are the key properties of 2-[(2,4-dinitrophenyl)methylamino]propan-1-ol?
2-[(2,4-dinitrophenyl)methylamino]propan-1-ol has a molecular weight of 255.23 g/mol, XLogP of 0.97, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dinitrophenyl)methylamino]propan-1-ol is sourced from PubChem (CID 66224134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).