4,4-dimethyl-5-[(4-methyl-3-nitro-2-pyridinyl)amino]pentan-1-ol

C13H21N3O3 — CID 103895848

IUPAC4,4-dimethyl-5-[(4-methyl-3-nitro-2-pyridinyl)amino]pentan-1-ol
SMILESCc1ccnc(NCC(C)(C)CCCO)c1[N+](=O)[O-]
InChIInChI=1S/C13H21N3O3/c1-10-5-7-14-12(11(10)16(18)19)15-9-13(2,3)6-4-8-17/h5,7,17H,4,6,8-9H2,1-3H3,(H,14,15)
InChIKeyIAIRLUHNBGFJJG-UHFFFAOYSA-N
MW267.33 g/mol
LogP2.51
Rot. Bonds7

About 4,4-dimethyl-5-[(4-methyl-3-nitro-2-pyridinyl)amino]pentan-1-ol

4,4-dimethyl-5-[(4-methyl-3-nitro-2-pyridinyl)amino]pentan-1-ol (PubChem CID 103895848) has the molecular formula C13H21N3O3 and a molecular weight of 267.33 g/mol. Its IUPAC name is 4,4-dimethyl-5-[(4-methyl-3-nitro-2-pyridinyl)amino]pentan-1-ol.

Molecular Properties

Compound Name4,4-dimethyl-5-[(4-methyl-3-nitro-2-pyridinyl)amino]pentan-1-ol
PubChem CID103895848
Molecular FormulaC13H21N3O3
Molecular Weight267.33 g/mol
Exact Mass267.16
IUPAC Name4,4-dimethyl-5-[(4-methyl-3-nitro-2-pyridinyl)amino]pentan-1-ol
SMILESCc1ccnc(NCC(C)(C)CCCO)c1[N+](=O)[O-]
InChIInChI=1S/C13H21N3O3/c1-10-5-7-14-12(11(10)16(18)19)15-9-13(2,3)6-4-8-17/h5,7,17H,4,6,8-9H2,1-3H3,(H,14,15)
InChIKeyIAIRLUHNBGFJJG-UHFFFAOYSA-N
XLogP2.51
TPSA88.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 52.51
H-Bond Donors ≤ 52
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

4-methyl-3-nitro-N-pentylpyridin-2-amine
CID 57153384
N-(2-chloroprop-2-enyl)-4-methyl-3-nitropyridin-2-amine
CID 115637328
4-methyl-N-(3-methylbut-2-enyl)-3-nitropyridin-2-amine
CID 103525180
2-(3-chlorophenyl)-1-[(4-methyl-3-nitro-2-pyridinyl)amino]propan-2-ol
CID 133472993
4-methyl-N-[(4-methylphenyl)methyl]-3-nitropyridin-2-amine
CID 24903275
4,4-dimethyl-5-(4-methyl-3-nitroanilino)pentan-1-ol
CID 106145258
2-methyl-5-[(4-methyl-3-nitro-2-pyridinyl)amino]pentanoic acid
CID 113440749
4,4-dimethyl-5-[(4-methyl-2-pyridinyl)amino]pentan-1-ol
CID 103896007
5-(3-chloro-2-nitroanilino)-4,4-dimethylpentan-1-ol
CID 106145088
1-[[(4-methyl-3-nitro-2-pyridinyl)amino]methyl]cyclobutan-1-ol
CID 115629511
2,2,3-trimethyl-3-[(4-methyl-3-nitro-2-pyridinyl)amino]butanoic acid
CID 65266098
4-methyl-N-[(4-methyl-3-pyridinyl)methyl]-3-nitropyridin-2-amine
CID 114956616

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-5-[(4-methyl-3-nitro-2-pyridinyl)amino]pentan-1-ol?
The IUPAC name of 4,4-dimethyl-5-[(4-methyl-3-nitro-2-pyridinyl)amino]pentan-1-ol (CID 103895848) is 4,4-dimethyl-5-[(4-methyl-3-nitro-2-pyridinyl)amino]pentan-1-ol.
What is the SMILES notation for 4,4-dimethyl-5-[(4-methyl-3-nitro-2-pyridinyl)amino]pentan-1-ol?
The canonical SMILES for 4,4-dimethyl-5-[(4-methyl-3-nitro-2-pyridinyl)amino]pentan-1-ol is Cc1ccnc(NCC(C)(C)CCCO)c1[N+](=O)[O-].
What is the InChIKey of 4,4-dimethyl-5-[(4-methyl-3-nitro-2-pyridinyl)amino]pentan-1-ol?
The InChIKey is IAIRLUHNBGFJJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3/c1-10-5-7-14-12(11(10)16(18)19)15-9-13(2,3)6-4-8-17/h5,7,17H,4,6,8-9H2,1-3H3,(H,14,15).
What are the key properties of 4,4-dimethyl-5-[(4-methyl-3-nitro-2-pyridinyl)amino]pentan-1-ol?
4,4-dimethyl-5-[(4-methyl-3-nitro-2-pyridinyl)amino]pentan-1-ol has a molecular weight of 267.33 g/mol, XLogP of 2.51, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-5-[(4-methyl-3-nitro-2-pyridinyl)amino]pentan-1-ol is sourced from PubChem (CID 103895848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).