1-[(2-chloro-5-nitrophenyl)methylamino]-3-methylbutan-2-ol

C12H17ClN2O3 — CID 111421866

IUPAC1-[(2-chloro-5-nitrophenyl)methylamino]-3-methylbutan-2-ol
SMILESCC(C)C(O)CNCc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C12H17ClN2O3/c1-8(2)12(16)7-14-6-9-5-10(15(17)18)3-4-11(9)13/h3-5,8,12,14,16H,6-7H2,1-2H3
InChIKeyMKLKMDICSJWSSV-UHFFFAOYSA-N
MW272.73 g/mol
LogP2.35
Rot. Bonds6

About 1-[(2-chloro-5-nitrophenyl)methylamino]-3-methylbutan-2-ol

1-[(2-chloro-5-nitrophenyl)methylamino]-3-methylbutan-2-ol (PubChem CID 111421866) has the molecular formula C12H17ClN2O3 and a molecular weight of 272.73 g/mol. Its IUPAC name is 1-[(2-chloro-5-nitrophenyl)methylamino]-3-methylbutan-2-ol.

Molecular Properties

Compound Name1-[(2-chloro-5-nitrophenyl)methylamino]-3-methylbutan-2-ol
PubChem CID111421866
Molecular FormulaC12H17ClN2O3
Molecular Weight272.73 g/mol
Exact Mass272.09
IUPAC Name1-[(2-chloro-5-nitrophenyl)methylamino]-3-methylbutan-2-ol
SMILESCC(C)C(O)CNCc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C12H17ClN2O3/c1-8(2)12(16)7-14-6-9-5-10(15(17)18)3-4-11(9)13/h3-5,8,12,14,16H,6-7H2,1-2H3
InChIKeyMKLKMDICSJWSSV-UHFFFAOYSA-N
XLogP2.35
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.73
LogP ≤ 52.35
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

2-[(2-chloro-5-nitrophenyl)methylamino]-1-phenylethanol
CID 43499152
N-[(2-chloro-5-nitrophenyl)methyl]propan-1-amine
CID 43462195
2-[(2-chloro-5-nitrophenyl)methylamino]propan-1-ol
CID 43499430
N-[(2-chloro-5-nitrophenyl)methyl]-5-methylhexan-1-amine
CID 115324584
2-[[[(2S)-2-hydroxypropyl]amino]methyl]-4-nitrophenol
CID 96908587
[4-[[(2-chloro-5-nitrophenyl)methylamino]methyl]phenyl]methanol
CID 107229990
1-(2-chloro-5-nitrophenyl)-N-(2-methylpropoxy)methanamine
CID 82708990
N-[(2-chloro-5-nitrophenyl)methyl]but-3-en-2-amine
CID 115691062
1-N-[(2-chloro-5-nitrophenyl)methyl]-2-N,2-N,2-trimethylpropane-1,2-diamine
CID 43462316
3-amino-N-[(2-chloro-5-nitrophenyl)methyl]butanamide;hydrochloride
CID 119821355
N-[(2-chloro-5-nitrophenyl)methyl]-2-ethylsulfinylethanamine
CID 115632389
5-[(2-chloro-5-nitrophenyl)methylamino]pentanamide
CID 106233326

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-5-nitrophenyl)methylamino]-3-methylbutan-2-ol?
The IUPAC name of 1-[(2-chloro-5-nitrophenyl)methylamino]-3-methylbutan-2-ol (CID 111421866) is 1-[(2-chloro-5-nitrophenyl)methylamino]-3-methylbutan-2-ol.
What is the SMILES notation for 1-[(2-chloro-5-nitrophenyl)methylamino]-3-methylbutan-2-ol?
The canonical SMILES for 1-[(2-chloro-5-nitrophenyl)methylamino]-3-methylbutan-2-ol is CC(C)C(O)CNCc1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of 1-[(2-chloro-5-nitrophenyl)methylamino]-3-methylbutan-2-ol?
The InChIKey is MKLKMDICSJWSSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O3/c1-8(2)12(16)7-14-6-9-5-10(15(17)18)3-4-11(9)13/h3-5,8,12,14,16H,6-7H2,1-2H3.
What are the key properties of 1-[(2-chloro-5-nitrophenyl)methylamino]-3-methylbutan-2-ol?
1-[(2-chloro-5-nitrophenyl)methylamino]-3-methylbutan-2-ol has a molecular weight of 272.73 g/mol, XLogP of 2.35, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-5-nitrophenyl)methylamino]-3-methylbutan-2-ol is sourced from PubChem (CID 111421866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).