N-[(4-chloro-3-nitrophenyl)methyl]-N-methyl-2-pyrrolidin-1-ylethanamine

C14H20ClN3O2 — CID 63207497

IUPACN-[(4-chloro-3-nitrophenyl)methyl]-N-methyl-2-pyrrolidin-1-ylethanamine
SMILESCN(CCN1CCCC1)Cc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C14H20ClN3O2/c1-16(8-9-17-6-2-3-7-17)11-12-4-5-13(15)14(10-12)18(19)20/h4-5,10H,2-3,6-9,11H2,1H3
InChIKeyMNTZFUMQVIYKLX-UHFFFAOYSA-N
MW297.79 g/mol
LogP2.78
Rot. Bonds6

About N-[(4-chloro-3-nitrophenyl)methyl]-N-methyl-2-pyrrolidin-1-ylethanamine

N-[(4-chloro-3-nitrophenyl)methyl]-N-methyl-2-pyrrolidin-1-ylethanamine (PubChem CID 63207497) has the molecular formula C14H20ClN3O2 and a molecular weight of 297.79 g/mol. Its IUPAC name is N-[(4-chloro-3-nitrophenyl)methyl]-N-methyl-2-pyrrolidin-1-ylethanamine.

Molecular Properties

Compound NameN-[(4-chloro-3-nitrophenyl)methyl]-N-methyl-2-pyrrolidin-1-ylethanamine
PubChem CID63207497
Molecular FormulaC14H20ClN3O2
Molecular Weight297.79 g/mol
Exact Mass297.12
IUPAC NameN-[(4-chloro-3-nitrophenyl)methyl]-N-methyl-2-pyrrolidin-1-ylethanamine
SMILESCN(CCN1CCCC1)Cc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C14H20ClN3O2/c1-16(8-9-17-6-2-3-7-17)11-12-4-5-13(15)14(10-12)18(19)20/h4-5,10H,2-3,6-9,11H2,1H3
InChIKeyMNTZFUMQVIYKLX-UHFFFAOYSA-N
XLogP2.78
TPSA49.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.79
LogP ≤ 52.78
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

N-[(4-chloro-3-nitrophenyl)methyl]-2-methoxy-N-methylethanamine
CID 61427202
N'-[(4-chloro-3-nitrophenyl)methyl]-N,N'-dimethylpropane-1,3-diamine
CID 113335448
N-[(4-chloro-3-nitrophenyl)methyl]-N-methyl-1-(oxolan-2-yl)methanamine
CID 61431591
N-[(4-chloro-3-nitrophenyl)methyl]-1-piperidin-1-ylpropan-2-amine
CID 115280933
N-butyl-N-[(4-chloro-3-nitrophenyl)methyl]butan-1-amine
CID 43350299
N-[(3-bromo-4-chlorophenyl)methyl]-N-methyl-2-piperazin-1-ylethanamine
CID 83230304
1-[(4-chloro-3-nitrophenyl)methyl]-3-methylpiperidin-3-ol
CID 115873581
N-methyl-N-[[4-(methylaminomethyl)phenyl]methyl]-2-pyrrolidin-1-ylethanamine
CID 63211277
N-[(4-bromo-3-nitrophenyl)methyl]-1-(3-chlorophenyl)-N-methylmethanamine
CID 115557639
4-[(4-chloro-3-nitrophenyl)methyl]-1,2-dimethylpiperazine
CID 63610531
N-butyl-N-[(4-chloro-3-nitrophenyl)methyl]cyclopropanamine
CID 61441186
4-chloro-N-[2-(4-methylpiperazin-1-yl)ethyl]-3-nitrobenzenesulfonamide
CID 155680865

Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-3-nitrophenyl)methyl]-N-methyl-2-pyrrolidin-1-ylethanamine?
The IUPAC name of N-[(4-chloro-3-nitrophenyl)methyl]-N-methyl-2-pyrrolidin-1-ylethanamine (CID 63207497) is N-[(4-chloro-3-nitrophenyl)methyl]-N-methyl-2-pyrrolidin-1-ylethanamine.
What is the SMILES notation for N-[(4-chloro-3-nitrophenyl)methyl]-N-methyl-2-pyrrolidin-1-ylethanamine?
The canonical SMILES for N-[(4-chloro-3-nitrophenyl)methyl]-N-methyl-2-pyrrolidin-1-ylethanamine is CN(CCN1CCCC1)Cc1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of N-[(4-chloro-3-nitrophenyl)methyl]-N-methyl-2-pyrrolidin-1-ylethanamine?
The InChIKey is MNTZFUMQVIYKLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClN3O2/c1-16(8-9-17-6-2-3-7-17)11-12-4-5-13(15)14(10-12)18(19)20/h4-5,10H,2-3,6-9,11H2,1H3.
What are the key properties of N-[(4-chloro-3-nitrophenyl)methyl]-N-methyl-2-pyrrolidin-1-ylethanamine?
N-[(4-chloro-3-nitrophenyl)methyl]-N-methyl-2-pyrrolidin-1-ylethanamine has a molecular weight of 297.79 g/mol, XLogP of 2.78, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-3-nitrophenyl)methyl]-N-methyl-2-pyrrolidin-1-ylethanamine is sourced from PubChem (CID 63207497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).