(2R)-3-(4-methoxyphenyl)-N,N,4-trimethyl-2-nitropentan-1-amine

C15H24N2O3 — CID 102591337

IUPAC(2R)-3-(4-methoxyphenyl)-N,N,4-trimethyl-2-nitropentan-1-amine
SMILESCOc1ccc(C(C(C)C)[C@H](CN(C)C)[N+](=O)[O-])cc1
InChIInChI=1S/C15H24N2O3/c1-11(2)15(14(17(18)19)10-16(3)4)12-6-8-13(20-5)9-7-12/h6-9,11,14-15H,10H2,1-5H3/t14-,15?/m0/s1
InChIKeyHABWEDYSEQUEQV-MLCCFXAWSA-N
MW280.37 g/mol
LogP2.64
Rot. Bonds7

About (2R)-3-(4-methoxyphenyl)-N,N,4-trimethyl-2-nitropentan-1-amine

(2R)-3-(4-methoxyphenyl)-N,N,4-trimethyl-2-nitropentan-1-amine (PubChem CID 102591337) has the molecular formula C15H24N2O3 and a molecular weight of 280.37 g/mol. Its IUPAC name is (2R)-3-(4-methoxyphenyl)-N,N,4-trimethyl-2-nitropentan-1-amine.

Molecular Properties

Compound Name(2R)-3-(4-methoxyphenyl)-N,N,4-trimethyl-2-nitropentan-1-amine
PubChem CID102591337
Molecular FormulaC15H24N2O3
Molecular Weight280.37 g/mol
Exact Mass280.18
IUPAC Name(2R)-3-(4-methoxyphenyl)-N,N,4-trimethyl-2-nitropentan-1-amine
SMILESCOc1ccc(C(C(C)C)[C@H](CN(C)C)[N+](=O)[O-])cc1
InChIInChI=1S/C15H24N2O3/c1-11(2)15(14(17(18)19)10-16(3)4)12-6-8-13(20-5)9-7-12/h6-9,11,14-15H,10H2,1-5H3/t14-,15?/m0/s1
InChIKeyHABWEDYSEQUEQV-MLCCFXAWSA-N
XLogP2.64
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 52.64
H-Bond Donors ≤ 50
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

1-(2,4-dinitropentan-3-yl)-4-methoxybenzene
CID 14176835
1-[1-(4-methoxyphenyl)-2-nitropropyl]-4-propan-2-ylbenzene
CID 54163355
(2S,4S)-3-(4-methoxyphenyl)-2,4-dinitropentanedinitrile
CID 125114620
2-N-[1-(4-methoxyphenyl)ethyl]-1-N,1-N,3-trimethylbutane-1,2-diamine
CID 61476456
(2S,3S)-3-(4-methoxy-N-methylanilino)-2-methyl-3-(4-nitrophenyl)propan-1-ol
CID 16735536
ethyl (2R)-3-(dimethylamino)-2-(4-methoxyphenyl)propanoate
CID 76958549
ethyl 3-(dimethylamino)-2-(4-methoxyphenyl)propanoate;hydrochloride
CID 129318515
1-methoxy-4-(1-methoxy-3-nitrobutyl)benzene
CID 15473959
(3S)-3-(4-methoxyphenyl)-4-methylpentanoate
CID 7083022
bis(1-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexan-1-ol);hydrochloride
CID 68818348
1-chloroethanol;1-methoxy-4-nitrobenzene
CID 145362894
3-(dimethylamino)-2-[(dimethylamino)methyl]-1-(4-methoxyphenyl)propan-1-one;hydrochloride
CID 54607588

Frequently Asked Questions

What is the IUPAC name of (2R)-3-(4-methoxyphenyl)-N,N,4-trimethyl-2-nitropentan-1-amine?
The IUPAC name of (2R)-3-(4-methoxyphenyl)-N,N,4-trimethyl-2-nitropentan-1-amine (CID 102591337) is (2R)-3-(4-methoxyphenyl)-N,N,4-trimethyl-2-nitropentan-1-amine.
What is the SMILES notation for (2R)-3-(4-methoxyphenyl)-N,N,4-trimethyl-2-nitropentan-1-amine?
The canonical SMILES for (2R)-3-(4-methoxyphenyl)-N,N,4-trimethyl-2-nitropentan-1-amine is COc1ccc(C(C(C)C)[C@H](CN(C)C)[N+](=O)[O-])cc1.
What is the InChIKey of (2R)-3-(4-methoxyphenyl)-N,N,4-trimethyl-2-nitropentan-1-amine?
The InChIKey is HABWEDYSEQUEQV-MLCCFXAWSA-N. The full InChI is InChI=1S/C15H24N2O3/c1-11(2)15(14(17(18)19)10-16(3)4)12-6-8-13(20-5)9-7-12/h6-9,11,14-15H,10H2,1-5H3/t14-,15?/m0/s1.
What are the key properties of (2R)-3-(4-methoxyphenyl)-N,N,4-trimethyl-2-nitropentan-1-amine?
(2R)-3-(4-methoxyphenyl)-N,N,4-trimethyl-2-nitropentan-1-amine has a molecular weight of 280.37 g/mol, XLogP of 2.64, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(4-methoxyphenyl)-N,N,4-trimethyl-2-nitropentan-1-amine is sourced from PubChem (CID 102591337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).