N-[(2-chloro-5-nitrophenyl)methyl]-1-pyrrolidin-1-ylpropan-2-amine

C14H20ClN3O2 — CID 61471859

IUPACN-[(2-chloro-5-nitrophenyl)methyl]-1-pyrrolidin-1-ylpropan-2-amine
SMILESCC(CN1CCCC1)NCc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C14H20ClN3O2/c1-11(10-17-6-2-3-7-17)16-9-12-8-13(18(19)20)4-5-14(12)15/h4-5,8,11,16H,2-3,6-7,9-10H2,1H3
InChIKeyKLGUCCZEQKFBFO-UHFFFAOYSA-N
MW297.79 g/mol
LogP2.82
Rot. Bonds6

About N-[(2-chloro-5-nitrophenyl)methyl]-1-pyrrolidin-1-ylpropan-2-amine

N-[(2-chloro-5-nitrophenyl)methyl]-1-pyrrolidin-1-ylpropan-2-amine (PubChem CID 61471859) has the molecular formula C14H20ClN3O2 and a molecular weight of 297.79 g/mol. Its IUPAC name is N-[(2-chloro-5-nitrophenyl)methyl]-1-pyrrolidin-1-ylpropan-2-amine.

Molecular Properties

Compound NameN-[(2-chloro-5-nitrophenyl)methyl]-1-pyrrolidin-1-ylpropan-2-amine
PubChem CID61471859
Molecular FormulaC14H20ClN3O2
Molecular Weight297.79 g/mol
Exact Mass297.12
IUPAC NameN-[(2-chloro-5-nitrophenyl)methyl]-1-pyrrolidin-1-ylpropan-2-amine
SMILESCC(CN1CCCC1)NCc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C14H20ClN3O2/c1-11(10-17-6-2-3-7-17)16-9-12-8-13(18(19)20)4-5-14(12)15/h4-5,8,11,16H,2-3,6-7,9-10H2,1H3
InChIKeyKLGUCCZEQKFBFO-UHFFFAOYSA-N
XLogP2.82
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.79
LogP ≤ 52.82
H-Bond Donors ≤ 51
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'}

Analyze N-[(2-chloro-5-nitrophenyl)methyl]-1-pyrrolidin-1-ylpropan-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

2-[(2-chloro-5-nitrophenyl)methylamino]propan-1-ol
CID 43499430
N-[(2-chloro-5-fluorophenyl)methyl]-1-pyrrolidin-1-ylpropan-2-amine
CID 102615571
N-[(4-chloro-3-nitrophenyl)methyl]-1-piperidin-1-ylpropan-2-amine
CID 115280933
1-[(2-chloro-5-nitrophenyl)methyl]piperidine
CID 43350269
(1R)-N-[(2-chloro-5-nitrophenyl)methyl]-1-cyclohexylethanamine
CID 81384193
N-[(2-chloro-5-nitrophenyl)methyl]-1-ethylpiperidin-3-amine
CID 61170567
N-[(2-chloro-5-nitrophenyl)methyl]but-3-en-2-amine
CID 115691062
2-chloro-N-(2-methyl-3-piperidin-1-ylpropyl)-4-nitroaniline
CID 60967018
N-[(2-chloro-5-nitrophenyl)methyl]-1-pyridin-2-ylethanamine
CID 43462310
N-[(2-chloro-5-nitrophenyl)methyl]-1-(oxan-4-yl)ethanamine
CID 103768954
2-iodo-4-nitro-N-(1-piperidin-1-ylpropan-2-yl)aniline
CID 66092862
N-[(2-chloro-5-nitrophenyl)methyl]-1-(3-chlorophenyl)ethanamine
CID 43462312

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-5-nitrophenyl)methyl]-1-pyrrolidin-1-ylpropan-2-amine?
The IUPAC name of N-[(2-chloro-5-nitrophenyl)methyl]-1-pyrrolidin-1-ylpropan-2-amine (CID 61471859) is N-[(2-chloro-5-nitrophenyl)methyl]-1-pyrrolidin-1-ylpropan-2-amine.
What is the SMILES notation for N-[(2-chloro-5-nitrophenyl)methyl]-1-pyrrolidin-1-ylpropan-2-amine?
The canonical SMILES for N-[(2-chloro-5-nitrophenyl)methyl]-1-pyrrolidin-1-ylpropan-2-amine is CC(CN1CCCC1)NCc1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of N-[(2-chloro-5-nitrophenyl)methyl]-1-pyrrolidin-1-ylpropan-2-amine?
The InChIKey is KLGUCCZEQKFBFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClN3O2/c1-11(10-17-6-2-3-7-17)16-9-12-8-13(18(19)20)4-5-14(12)15/h4-5,8,11,16H,2-3,6-7,9-10H2,1H3.
What are the key properties of N-[(2-chloro-5-nitrophenyl)methyl]-1-pyrrolidin-1-ylpropan-2-amine?
N-[(2-chloro-5-nitrophenyl)methyl]-1-pyrrolidin-1-ylpropan-2-amine has a molecular weight of 297.79 g/mol, XLogP of 2.82, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-5-nitrophenyl)methyl]-1-pyrrolidin-1-ylpropan-2-amine is sourced from PubChem (CID 61471859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).