N-ethyl-3-[(5-fluoro-2-nitrophenyl)methyl]pentan-2-amine

C14H21FN2O2 — CID 61000465

IUPACN-ethyl-3-[(5-fluoro-2-nitrophenyl)methyl]pentan-2-amine
SMILESCCNC(C)C(CC)Cc1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H21FN2O2/c1-4-11(10(3)16-5-2)8-12-9-13(15)6-7-14(12)17(18)19/h6-7,9-11,16H,4-5,8H2,1-3H3
InChIKeyMRCRUGSJVPXCNI-UHFFFAOYSA-N
MW268.33 g/mol
LogP3.30
Rot. Bonds7

About N-ethyl-3-[(5-fluoro-2-nitrophenyl)methyl]pentan-2-amine

N-ethyl-3-[(5-fluoro-2-nitrophenyl)methyl]pentan-2-amine (PubChem CID 61000465) has the molecular formula C14H21FN2O2 and a molecular weight of 268.33 g/mol. Its IUPAC name is N-ethyl-3-[(5-fluoro-2-nitrophenyl)methyl]pentan-2-amine.

Molecular Properties

Compound NameN-ethyl-3-[(5-fluoro-2-nitrophenyl)methyl]pentan-2-amine
PubChem CID61000465
Molecular FormulaC14H21FN2O2
Molecular Weight268.33 g/mol
Exact Mass268.16
IUPAC NameN-ethyl-3-[(5-fluoro-2-nitrophenyl)methyl]pentan-2-amine
SMILESCCNC(C)C(CC)Cc1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H21FN2O2/c1-4-11(10(3)16-5-2)8-12-9-13(15)6-7-14(12)17(18)19/h6-7,9-11,16H,4-5,8H2,1-3H3
InChIKeyMRCRUGSJVPXCNI-UHFFFAOYSA-N
XLogP3.30
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.33
LogP ≤ 53.30
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'}

Analyze N-ethyl-3-[(5-fluoro-2-nitrophenyl)methyl]pentan-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(5-fluoro-2-nitrophenyl)methyl]-N-methylpentan-2-amine
CID 54897368
1-(5-fluoro-2-nitrophenyl)-N-methylpropan-2-amine
CID 63199917
N,3-diethyl-5-(2-nitrophenyl)pentan-2-amine
CID 55219961
N-[(5-fluoro-2-nitrophenyl)methyl]ethanamine
CID 43443488
1-(5-fluoro-2-nitrophenyl)-4-methylpentan-2-amine
CID 65020156
N-ethyl-4-(5-fluoro-2-nitrophenyl)-1-methoxybutan-2-amine
CID 62320198
N-[1-cyclopropyl-2-(5-fluoro-2-nitrophenyl)ethyl]propan-1-amine
CID 63355187
N-ethyl-1-[1-[(5-fluoro-2-nitrophenyl)methyl]pyrrol-3-yl]ethanamine
CID 79109027
N-[(5-fluoro-2-nitrophenyl)methyl]-2-methylpropan-1-amine
CID 43443500
3-[(5-chloro-2-nitrophenyl)methyl]-N-ethyl-4-methylpentan-2-amine
CID 79580574
N-[(5-fluoro-2-nitrophenyl)methyl]-1-phenylpropan-1-amine
CID 62305224
N-[(5-fluoro-2-nitrophenyl)methyl]but-3-yn-2-amine
CID 114416580

Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-[(5-fluoro-2-nitrophenyl)methyl]pentan-2-amine?
The IUPAC name of N-ethyl-3-[(5-fluoro-2-nitrophenyl)methyl]pentan-2-amine (CID 61000465) is N-ethyl-3-[(5-fluoro-2-nitrophenyl)methyl]pentan-2-amine.
What is the SMILES notation for N-ethyl-3-[(5-fluoro-2-nitrophenyl)methyl]pentan-2-amine?
The canonical SMILES for N-ethyl-3-[(5-fluoro-2-nitrophenyl)methyl]pentan-2-amine is CCNC(C)C(CC)Cc1cc(F)ccc1[N+](=O)[O-].
What is the InChIKey of N-ethyl-3-[(5-fluoro-2-nitrophenyl)methyl]pentan-2-amine?
The InChIKey is MRCRUGSJVPXCNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21FN2O2/c1-4-11(10(3)16-5-2)8-12-9-13(15)6-7-14(12)17(18)19/h6-7,9-11,16H,4-5,8H2,1-3H3.
What are the key properties of N-ethyl-3-[(5-fluoro-2-nitrophenyl)methyl]pentan-2-amine?
N-ethyl-3-[(5-fluoro-2-nitrophenyl)methyl]pentan-2-amine has a molecular weight of 268.33 g/mol, XLogP of 3.30, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-[(5-fluoro-2-nitrophenyl)methyl]pentan-2-amine is sourced from PubChem (CID 61000465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).