3-[(4-chloro-2-nitrophenyl)methylamino]-2,2-dimethylcyclobutan-1-ol

C13H17ClN2O3 — CID 114629409

IUPAC3-[(4-chloro-2-nitrophenyl)methylamino]-2,2-dimethylcyclobutan-1-ol
SMILESCC1(C)C(O)CC1NCc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C13H17ClN2O3/c1-13(2)11(6-12(13)17)15-7-8-3-4-9(14)5-10(8)16(18)19/h3-5,11-12,15,17H,6-7H2,1-2H3
InChIKeyVEIDERGUZLOLQW-UHFFFAOYSA-N
MW284.74 g/mol
LogP2.50
Rot. Bonds4

About 3-[(4-chloro-2-nitrophenyl)methylamino]-2,2-dimethylcyclobutan-1-ol

3-[(4-chloro-2-nitrophenyl)methylamino]-2,2-dimethylcyclobutan-1-ol (PubChem CID 114629409) has the molecular formula C13H17ClN2O3 and a molecular weight of 284.74 g/mol. Its IUPAC name is 3-[(4-chloro-2-nitrophenyl)methylamino]-2,2-dimethylcyclobutan-1-ol.

Molecular Properties

Compound Name3-[(4-chloro-2-nitrophenyl)methylamino]-2,2-dimethylcyclobutan-1-ol
PubChem CID114629409
Molecular FormulaC13H17ClN2O3
Molecular Weight284.74 g/mol
Exact Mass284.09
IUPAC Name3-[(4-chloro-2-nitrophenyl)methylamino]-2,2-dimethylcyclobutan-1-ol
SMILESCC1(C)C(O)CC1NCc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C13H17ClN2O3/c1-13(2)11(6-12(13)17)15-7-8-3-4-9(14)5-10(8)16(18)19/h3-5,11-12,15,17H,6-7H2,1-2H3
InChIKeyVEIDERGUZLOLQW-UHFFFAOYSA-N
XLogP2.50
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.74
LogP ≤ 52.50
H-Bond Donors ≤ 52
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-[(4-chloro-2-nitrophenyl)methyl]-2,2-dimethylcyclopropan-1-amine
CID 62100451
2,2-dimethyl-3-[(2-methyl-3-nitrophenyl)methylamino]cyclobutan-1-ol
CID 114629537
N-[(5-chloro-2-nitrophenyl)methyl]-2,2-dimethylcyclopropan-1-amine
CID 78998674
N-[(4-chloro-2-nitrophenyl)methyl]-2,3-dimethylcyclopentan-1-amine
CID 64907420
N-[(4-chloro-2-nitrophenyl)methyl]-2-methylcyclohexan-1-amine
CID 62102230
3-[(2,4-dimethylphenyl)methylamino]-2,2-dimethylcyclobutan-1-ol
CID 113357530
2,2-dimethyl-3-[2-(4-nitrophenyl)ethylamino]cyclobutan-1-ol
CID 112633872
4-fluoro-3-[[(3-hydroxy-2,2-dimethylcyclobutyl)amino]methyl]benzamide
CID 114629521
N-[(5-chloro-2-nitrophenyl)methyl]-2,2-dimethylcyclohexan-1-amine
CID 79871366
4-chloro-N-[(4-chloro-2-nitrophenyl)methyl]aniline
CID 62101079
2-[(4-chloro-2-nitrophenyl)methylcarbamoylamino]acetic acid
CID 62098203
(2S)-2-[(4-chloro-2-nitrophenyl)methylamino]-3-methylbutan-1-ol
CID 79249241

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chloro-2-nitrophenyl)methylamino]-2,2-dimethylcyclobutan-1-ol?
The IUPAC name of 3-[(4-chloro-2-nitrophenyl)methylamino]-2,2-dimethylcyclobutan-1-ol (CID 114629409) is 3-[(4-chloro-2-nitrophenyl)methylamino]-2,2-dimethylcyclobutan-1-ol.
What is the SMILES notation for 3-[(4-chloro-2-nitrophenyl)methylamino]-2,2-dimethylcyclobutan-1-ol?
The canonical SMILES for 3-[(4-chloro-2-nitrophenyl)methylamino]-2,2-dimethylcyclobutan-1-ol is CC1(C)C(O)CC1NCc1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of 3-[(4-chloro-2-nitrophenyl)methylamino]-2,2-dimethylcyclobutan-1-ol?
The InChIKey is VEIDERGUZLOLQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O3/c1-13(2)11(6-12(13)17)15-7-8-3-4-9(14)5-10(8)16(18)19/h3-5,11-12,15,17H,6-7H2,1-2H3.
What are the key properties of 3-[(4-chloro-2-nitrophenyl)methylamino]-2,2-dimethylcyclobutan-1-ol?
3-[(4-chloro-2-nitrophenyl)methylamino]-2,2-dimethylcyclobutan-1-ol has a molecular weight of 284.74 g/mol, XLogP of 2.50, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chloro-2-nitrophenyl)methylamino]-2,2-dimethylcyclobutan-1-ol is sourced from PubChem (CID 114629409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).