(2R,3R)-3-chloro-N,N,2-trimethyl-3-(3-nitrophenyl)pentan-1-amine

C14H21ClN2O2 — CID 71582264

IUPAC(2R,3R)-3-chloro-N,N,2-trimethyl-3-(3-nitrophenyl)pentan-1-amine
SMILESCC[C@](Cl)(c1cccc([N+](=O)[O-])c1)[C@H](C)CN(C)C
InChIInChI=1S/C14H21ClN2O2/c1-5-14(15,11(2)10-16(3)4)12-7-6-8-13(9-12)17(18)19/h6-9,11H,5,10H2,1-4H3/t11-,14-/m1/s1
InChIKeyACHOBZTWABYQJR-BXUZGUMPSA-N
MW284.79 g/mol
LogP3.64
Rot. Bonds6

About (2R,3R)-3-chloro-N,N,2-trimethyl-3-(3-nitrophenyl)pentan-1-amine

(2R,3R)-3-chloro-N,N,2-trimethyl-3-(3-nitrophenyl)pentan-1-amine (PubChem CID 71582264) has the molecular formula C14H21ClN2O2 and a molecular weight of 284.79 g/mol. Its IUPAC name is (2R,3R)-3-chloro-N,N,2-trimethyl-3-(3-nitrophenyl)pentan-1-amine.

Molecular Properties

Compound Name(2R,3R)-3-chloro-N,N,2-trimethyl-3-(3-nitrophenyl)pentan-1-amine
PubChem CID71582264
Molecular FormulaC14H21ClN2O2
Molecular Weight284.79 g/mol
Exact Mass284.13
IUPAC Name(2R,3R)-3-chloro-N,N,2-trimethyl-3-(3-nitrophenyl)pentan-1-amine
SMILESCC[C@](Cl)(c1cccc([N+](=O)[O-])c1)[C@H](C)CN(C)C
InChIInChI=1S/C14H21ClN2O2/c1-5-14(15,11(2)10-16(3)4)12-7-6-8-13(9-12)17(18)19/h6-9,11H,5,10H2,1-4H3/t11-,14-/m1/s1
InChIKeyACHOBZTWABYQJR-BXUZGUMPSA-N
XLogP3.64
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.79
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-nitro-3-(trichloromethyl)benzene
CID 2777269
3-(3-nitrophenyl)pentan-3-yl-dioxido-oxo-λ5-phosphane
CID 67256733
2-methyl-2-(3-nitrophenyl)butanoyl chloride
CID 117047858
(3-nitrophenyl)-diphenylmethanol
CID 2936242
1-nitro-3-(1,1,2,2,2-pentafluoroethyl)benzene
CID 23233412
2-[methyl(2-methylbutan-2-yl)amino]-1-(3-nitrophenyl)ethanone
CID 63965089
(1R)-2,2,2-trichloro-1-(3-nitrophenyl)ethanol
CID 6922856
N-(3-nitrophenyl)-N',N'-di(propan-2-yl)ethane-1,2-diamine
CID 43461669
2-methyl-N-(2-methylpropyl)-N-[(3-nitrophenyl)methyl]propan-1-amine
CID 52525630
3-chloro-N,2-dimethyl-N-[1-(3-nitrophenyl)ethyl]propane-1-sulfonamide
CID 107858848
2-bromo-2-methylsulfonyl-1-(3-nitrophenyl)butan-1-ol
CID 102550503
2-chloro-N-methyl-N-[(3-nitrophenyl)methyl]propanamide
CID 54875128

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3-chloro-N,N,2-trimethyl-3-(3-nitrophenyl)pentan-1-amine?
The IUPAC name of (2R,3R)-3-chloro-N,N,2-trimethyl-3-(3-nitrophenyl)pentan-1-amine (CID 71582264) is (2R,3R)-3-chloro-N,N,2-trimethyl-3-(3-nitrophenyl)pentan-1-amine.
What is the SMILES notation for (2R,3R)-3-chloro-N,N,2-trimethyl-3-(3-nitrophenyl)pentan-1-amine?
The canonical SMILES for (2R,3R)-3-chloro-N,N,2-trimethyl-3-(3-nitrophenyl)pentan-1-amine is CC[C@](Cl)(c1cccc([N+](=O)[O-])c1)[C@H](C)CN(C)C.
What is the InChIKey of (2R,3R)-3-chloro-N,N,2-trimethyl-3-(3-nitrophenyl)pentan-1-amine?
The InChIKey is ACHOBZTWABYQJR-BXUZGUMPSA-N. The full InChI is InChI=1S/C14H21ClN2O2/c1-5-14(15,11(2)10-16(3)4)12-7-6-8-13(9-12)17(18)19/h6-9,11H,5,10H2,1-4H3/t11-,14-/m1/s1.
What are the key properties of (2R,3R)-3-chloro-N,N,2-trimethyl-3-(3-nitrophenyl)pentan-1-amine?
(2R,3R)-3-chloro-N,N,2-trimethyl-3-(3-nitrophenyl)pentan-1-amine has a molecular weight of 284.79 g/mol, XLogP of 3.64, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-3-chloro-N,N,2-trimethyl-3-(3-nitrophenyl)pentan-1-amine is sourced from PubChem (CID 71582264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).