N-[(2-methoxy-5-nitrophenyl)methyl]-N-methyl-1-pyrrolidin-2-ylmethanamine

C14H21N3O3 — CID 106613582

IUPACN-[(2-methoxy-5-nitrophenyl)methyl]-N-methyl-1-pyrrolidin-2-ylmethanamine
SMILESCOc1ccc([N+](=O)[O-])cc1CN(C)CC1CCCN1
InChIInChI=1S/C14H21N3O3/c1-16(10-12-4-3-7-15-12)9-11-8-13(17(18)19)5-6-14(11)20-2/h5-6,8,12,15H,3-4,7,9-10H2,1-2H3
InChIKeyBWQYWJRFJJXCRL-UHFFFAOYSA-N
MW279.34 g/mol
LogP1.79
Rot. Bonds6

About N-[(2-methoxy-5-nitrophenyl)methyl]-N-methyl-1-pyrrolidin-2-ylmethanamine

N-[(2-methoxy-5-nitrophenyl)methyl]-N-methyl-1-pyrrolidin-2-ylmethanamine (PubChem CID 106613582) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is N-[(2-methoxy-5-nitrophenyl)methyl]-N-methyl-1-pyrrolidin-2-ylmethanamine.

Molecular Properties

Compound NameN-[(2-methoxy-5-nitrophenyl)methyl]-N-methyl-1-pyrrolidin-2-ylmethanamine
PubChem CID106613582
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC NameN-[(2-methoxy-5-nitrophenyl)methyl]-N-methyl-1-pyrrolidin-2-ylmethanamine
SMILESCOc1ccc([N+](=O)[O-])cc1CN(C)CC1CCCN1
InChIInChI=1S/C14H21N3O3/c1-16(10-12-4-3-7-15-12)9-11-8-13(17(18)19)5-6-14(11)20-2/h5-6,8,12,15H,3-4,7,9-10H2,1-2H3
InChIKeyBWQYWJRFJJXCRL-UHFFFAOYSA-N
XLogP1.79
TPSA67.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-methyl-N-[(3-nitrophenyl)methyl]-1-piperidin-2-ylmethanamine
CID 106623093
N-methyl-N-[(4-nitrophenyl)methyl]-1-piperidin-2-ylmethanamine
CID 106622922
N-[(3-ethyl-4-methoxyphenyl)methyl]-N-methyl-1-pyrrolidin-2-ylmethanamine
CID 115208323
N-[(5-fluoro-2-nitrophenyl)methyl]-N-methyl-1-pyrrolidin-2-ylmethanamine
CID 106614171
N-[(2-methoxy-5-nitrophenyl)methyl]-N-methylpiperidin-4-amine;hydrochloride
CID 119913258
3-[(2-methoxy-5-nitrophenyl)methyl]piperidin-2-one
CID 104679100
N-methyl-4-nitro-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide
CID 106607399
(2R)-2-(2-methoxy-5-nitrophenyl)pyrrolidine
CID 66519478
N-methyl-1-pyrrolidin-2-yl-N-[(3,4,5-trimethoxyphenyl)methyl]methanamine
CID 106602528
N-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-N-methyl-1-pyrrolidin-2-ylmethanamine
CID 106602786
N-[(2-chloro-5-nitrophenyl)methyl]-N-methyl-2-pyrrolidin-2-ylacetamide;hydrochloride
CID 119696306
2-chloro-N-methyl-4-nitro-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide
CID 106607127

Frequently Asked Questions

What is the IUPAC name of N-[(2-methoxy-5-nitrophenyl)methyl]-N-methyl-1-pyrrolidin-2-ylmethanamine?
The IUPAC name of N-[(2-methoxy-5-nitrophenyl)methyl]-N-methyl-1-pyrrolidin-2-ylmethanamine (CID 106613582) is N-[(2-methoxy-5-nitrophenyl)methyl]-N-methyl-1-pyrrolidin-2-ylmethanamine.
What is the SMILES notation for N-[(2-methoxy-5-nitrophenyl)methyl]-N-methyl-1-pyrrolidin-2-ylmethanamine?
The canonical SMILES for N-[(2-methoxy-5-nitrophenyl)methyl]-N-methyl-1-pyrrolidin-2-ylmethanamine is COc1ccc([N+](=O)[O-])cc1CN(C)CC1CCCN1.
What is the InChIKey of N-[(2-methoxy-5-nitrophenyl)methyl]-N-methyl-1-pyrrolidin-2-ylmethanamine?
The InChIKey is BWQYWJRFJJXCRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3/c1-16(10-12-4-3-7-15-12)9-11-8-13(17(18)19)5-6-14(11)20-2/h5-6,8,12,15H,3-4,7,9-10H2,1-2H3.
What are the key properties of N-[(2-methoxy-5-nitrophenyl)methyl]-N-methyl-1-pyrrolidin-2-ylmethanamine?
N-[(2-methoxy-5-nitrophenyl)methyl]-N-methyl-1-pyrrolidin-2-ylmethanamine has a molecular weight of 279.34 g/mol, XLogP of 1.79, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methoxy-5-nitrophenyl)methyl]-N-methyl-1-pyrrolidin-2-ylmethanamine is sourced from PubChem (CID 106613582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).