[1-[(4-methoxy-3-nitrophenyl)methyl]-5-methylpyrrolidin-3-yl]methanamine

C14H21N3O3 — CID 115486193

IUPAC[1-[(4-methoxy-3-nitrophenyl)methyl]-5-methylpyrrolidin-3-yl]methanamine
SMILESCOc1ccc(CN2CC(CN)CC2C)cc1[N+](=O)[O-]
InChIInChI=1S/C14H21N3O3/c1-10-5-12(7-15)9-16(10)8-11-3-4-14(20-2)13(6-11)17(18)19/h3-4,6,10,12H,5,7-9,15H2,1-2H3
InChIKeySVACIUJHKBHBGW-UHFFFAOYSA-N
MW279.34 g/mol
LogP1.77
Rot. Bonds5

About [1-[(4-methoxy-3-nitrophenyl)methyl]-5-methylpyrrolidin-3-yl]methanamine

[1-[(4-methoxy-3-nitrophenyl)methyl]-5-methylpyrrolidin-3-yl]methanamine (PubChem CID 115486193) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is [1-[(4-methoxy-3-nitrophenyl)methyl]-5-methylpyrrolidin-3-yl]methanamine.

Molecular Properties

Compound Name[1-[(4-methoxy-3-nitrophenyl)methyl]-5-methylpyrrolidin-3-yl]methanamine
PubChem CID115486193
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC Name[1-[(4-methoxy-3-nitrophenyl)methyl]-5-methylpyrrolidin-3-yl]methanamine
SMILESCOc1ccc(CN2CC(CN)CC2C)cc1[N+](=O)[O-]
InChIInChI=1S/C14H21N3O3/c1-10-5-12(7-15)9-16(10)8-11-3-4-14(20-2)13(6-11)17(18)19/h3-4,6,10,12H,5,7-9,15H2,1-2H3
InChIKeySVACIUJHKBHBGW-UHFFFAOYSA-N
XLogP1.77
TPSA81.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.77
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

(2S)-1-[(4-methoxy-3-nitrophenyl)methyl]-2-methylpiperazine
CID 82714108
2-[4-[[(2R,4R)-4-(aminomethyl)-2-methylpyrrolidin-1-yl]methyl]-2-methoxyphenoxy]-N-ethylacetamide
CID 124731340
[1-(2-fluoro-5-methoxy-4-nitrophenyl)-5-methylpyrrolidin-3-yl]methanamine
CID 107260534
[5-methyl-1-[(2-methyl-3-nitrophenyl)methyl]pyrrolidin-3-yl]methanamine
CID 115486068
4-(cyclopropylmethyl)-1-methoxy-2-nitrobenzene
CID 11735902
[1-[(3-chloro-4-methoxyphenyl)methyl]-6-methylpiperidin-3-yl]methanamine
CID 65026475
1-[(4-methoxy-3-nitrophenyl)methyl]-3-methylpiperazine;hydrochloride
CID 119924418
5-[[5-(aminomethyl)-2-methylpiperidin-1-yl]methyl]-2-methoxybenzonitrile
CID 65340682
[5-methyl-1-(naphthalen-2-ylmethyl)pyrrolidin-3-yl]methanamine
CID 115486401
[1-[(4-methoxy-3-nitrophenyl)methyl]azepan-2-yl]methanol
CID 116637425
4-[[5-(aminomethyl)-2-methylpiperidin-1-yl]methyl]-2-methoxybenzonitrile
CID 106792785
1-[(4-methoxy-3-nitrophenyl)methyl]-2-(4-methoxyphenyl)pyrrolidine
CID 87013517

Frequently Asked Questions

What is the IUPAC name of [1-[(4-methoxy-3-nitrophenyl)methyl]-5-methylpyrrolidin-3-yl]methanamine?
The IUPAC name of [1-[(4-methoxy-3-nitrophenyl)methyl]-5-methylpyrrolidin-3-yl]methanamine (CID 115486193) is [1-[(4-methoxy-3-nitrophenyl)methyl]-5-methylpyrrolidin-3-yl]methanamine.
What is the SMILES notation for [1-[(4-methoxy-3-nitrophenyl)methyl]-5-methylpyrrolidin-3-yl]methanamine?
The canonical SMILES for [1-[(4-methoxy-3-nitrophenyl)methyl]-5-methylpyrrolidin-3-yl]methanamine is COc1ccc(CN2CC(CN)CC2C)cc1[N+](=O)[O-].
What is the InChIKey of [1-[(4-methoxy-3-nitrophenyl)methyl]-5-methylpyrrolidin-3-yl]methanamine?
The InChIKey is SVACIUJHKBHBGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3/c1-10-5-12(7-15)9-16(10)8-11-3-4-14(20-2)13(6-11)17(18)19/h3-4,6,10,12H,5,7-9,15H2,1-2H3.
What are the key properties of [1-[(4-methoxy-3-nitrophenyl)methyl]-5-methylpyrrolidin-3-yl]methanamine?
[1-[(4-methoxy-3-nitrophenyl)methyl]-5-methylpyrrolidin-3-yl]methanamine has a molecular weight of 279.34 g/mol, XLogP of 1.77, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4-methoxy-3-nitrophenyl)methyl]-5-methylpyrrolidin-3-yl]methanamine is sourced from PubChem (CID 115486193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).