N,4-dimethyl-1-(2-nitrophenyl)pentan-3-amine

C13H20N2O2 — CID 54891644

IUPACN,4-dimethyl-1-(2-nitrophenyl)pentan-3-amine
SMILESCNC(CCc1ccccc1[N+](=O)[O-])C(C)C
InChIInChI=1S/C13H20N2O2/c1-10(2)12(14-3)9-8-11-6-4-5-7-13(11)15(16)17/h4-7,10,12,14H,8-9H2,1-3H3
InChIKeyOOLCWIFPIRNHIM-UHFFFAOYSA-N
MW236.31 g/mol
LogP2.77
Rot. Bonds6

About N,4-dimethyl-1-(2-nitrophenyl)pentan-3-amine

N,4-dimethyl-1-(2-nitrophenyl)pentan-3-amine (PubChem CID 54891644) has the molecular formula C13H20N2O2 and a molecular weight of 236.31 g/mol. Its IUPAC name is N,4-dimethyl-1-(2-nitrophenyl)pentan-3-amine.

Molecular Properties

Compound NameN,4-dimethyl-1-(2-nitrophenyl)pentan-3-amine
PubChem CID54891644
Molecular FormulaC13H20N2O2
Molecular Weight236.31 g/mol
Exact Mass236.15
IUPAC NameN,4-dimethyl-1-(2-nitrophenyl)pentan-3-amine
SMILESCNC(CCc1ccccc1[N+](=O)[O-])C(C)C
InChIInChI=1S/C13H20N2O2/c1-10(2)12(14-3)9-8-11-6-4-5-7-13(11)15(16)17/h4-7,10,12,14H,8-9H2,1-3H3
InChIKeyOOLCWIFPIRNHIM-UHFFFAOYSA-N
XLogP2.77
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(4-chloro-3-methylpentyl)-2-nitrobenzene
CID 63062823
(2S)-4-(2-nitrophenyl)butan-2-amine
CID 93264337
N-ethyl-2-methyl-6-(2-nitrophenyl)hexan-3-amine
CID 63063846
N,2-dimethyl-1-(2-nitrophenyl)pentan-3-amine
CID 63561349
4-methyl-3-[2-(2-nitrophenyl)ethyl]pentan-2-amine
CID 55146049
N-methyl-1-(2-nitrophenyl)-3-propylhexan-2-amine
CID 82987313
1-cyclopropyl-N-methyl-3-(2-nitrophenyl)propan-1-amine
CID 63354955
3-methyl-N-[2-(2-nitrophenyl)ethyl]butan-2-amine
CID 63062789
N,5-dimethyl-1-(2-nitrophenyl)hexan-2-amine
CID 61078044
N,3-diethyl-5-(2-nitrophenyl)pentan-2-amine
CID 55219961
1-(2-nitrophenyl)pentan-3-amine
CID 43370528
4-methyl-6-(2-nitrophenyl)hexan-3-ol
CID 55222317

Frequently Asked Questions

What is the IUPAC name of N,4-dimethyl-1-(2-nitrophenyl)pentan-3-amine?
The IUPAC name of N,4-dimethyl-1-(2-nitrophenyl)pentan-3-amine (CID 54891644) is N,4-dimethyl-1-(2-nitrophenyl)pentan-3-amine.
What is the SMILES notation for N,4-dimethyl-1-(2-nitrophenyl)pentan-3-amine?
The canonical SMILES for N,4-dimethyl-1-(2-nitrophenyl)pentan-3-amine is CNC(CCc1ccccc1[N+](=O)[O-])C(C)C.
What is the InChIKey of N,4-dimethyl-1-(2-nitrophenyl)pentan-3-amine?
The InChIKey is OOLCWIFPIRNHIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2/c1-10(2)12(14-3)9-8-11-6-4-5-7-13(11)15(16)17/h4-7,10,12,14H,8-9H2,1-3H3.
What are the key properties of N,4-dimethyl-1-(2-nitrophenyl)pentan-3-amine?
N,4-dimethyl-1-(2-nitrophenyl)pentan-3-amine has a molecular weight of 236.31 g/mol, XLogP of 2.77, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,4-dimethyl-1-(2-nitrophenyl)pentan-3-amine is sourced from PubChem (CID 54891644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).