N-[(2-methoxy-5-nitrophenyl)methyl]-N-methylpiperidin-4-amine;hydrochloride

C14H22ClN3O3 — CID 119913258

IUPACN-[(2-methoxy-5-nitrophenyl)methyl]-N-methylpiperidin-4-amine;hydrochloride
SMILESCOc1ccc([N+](=O)[O-])cc1CN(C)C1CCNCC1.Cl
InChIInChI=1S/C14H21N3O3.ClH/c1-16(12-5-7-15-8-6-12)10-11-9-13(17(18)19)3-4-14(11)20-2;/h3-4,9,12,15H,5-8,10H2,1-2H3;1H
InChIKeyWJASVHVGEAYYRB-UHFFFAOYSA-N
MW315.80 g/mol
LogP2.21
Rot. Bonds5

About N-[(2-methoxy-5-nitrophenyl)methyl]-N-methylpiperidin-4-amine;hydrochloride

N-[(2-methoxy-5-nitrophenyl)methyl]-N-methylpiperidin-4-amine;hydrochloride (PubChem CID 119913258) has the molecular formula C14H22ClN3O3 and a molecular weight of 315.80 g/mol. Its IUPAC name is N-[(2-methoxy-5-nitrophenyl)methyl]-N-methylpiperidin-4-amine;hydrochloride.

Molecular Properties

Compound NameN-[(2-methoxy-5-nitrophenyl)methyl]-N-methylpiperidin-4-amine;hydrochloride
PubChem CID119913258
Molecular FormulaC14H22ClN3O3
Molecular Weight315.80 g/mol
Exact Mass315.13
IUPAC NameN-[(2-methoxy-5-nitrophenyl)methyl]-N-methylpiperidin-4-amine;hydrochloride
SMILESCOc1ccc([N+](=O)[O-])cc1CN(C)C1CCNCC1.Cl
InChIInChI=1S/C14H21N3O3.ClH/c1-16(12-5-7-15-8-6-12)10-11-9-13(17(18)19)3-4-14(11)20-2;/h3-4,9,12,15H,5-8,10H2,1-2H3;1H
InChIKeyWJASVHVGEAYYRB-UHFFFAOYSA-N
XLogP2.21
TPSA67.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.80
LogP ≤ 52.21
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-[(2-methoxy-5-nitrophenyl)methyl]-N-propylpyrrolidin-3-amine
CID 63304118
N-[(4-methoxy-3-nitrophenyl)methyl]-N-methylpiperidin-4-amine;hydrochloride
CID 119912831
N-[(2-methoxy-5-nitrophenyl)methyl]-N-methyl-1-pyrrolidin-2-ylmethanamine
CID 106613582
N-[(2-chloro-4-nitrophenyl)methyl]-N-methylazepan-4-amine
CID 104974321
1-[4-methoxy-3-[[methyl(piperidin-4-yl)amino]methyl]phenyl]ethanone
CID 43607598
N-methyl-N-[(3-nitrophenyl)methyl]pyrrolidin-3-amine;hydrochloride
CID 119922746
3-[(2-methoxy-5-nitrophenyl)methyl]piperidin-2-one
CID 104679100
2-[[cyclopropyl(methyl)amino]methyl]-N-methyl-4-nitroaniline
CID 62183239
4-[2-(2-methoxy-4-nitrophenoxy)ethyl]piperidine
CID 105061240
N-[(2-chloro-5-nitrophenyl)methyl]-N-methyl-1-piperidin-4-ylmethanamine;hydrochloride
CID 119929870
N-methyl-N-[(4-nitrophenyl)methyl]pyrrolidin-3-amine;hydrochloride
CID 119922933
2-methoxy-4-nitro-N-(piperidin-4-ylmethyl)aniline
CID 79708090

Frequently Asked Questions

What is the IUPAC name of N-[(2-methoxy-5-nitrophenyl)methyl]-N-methylpiperidin-4-amine;hydrochloride?
The IUPAC name of N-[(2-methoxy-5-nitrophenyl)methyl]-N-methylpiperidin-4-amine;hydrochloride (CID 119913258) is N-[(2-methoxy-5-nitrophenyl)methyl]-N-methylpiperidin-4-amine;hydrochloride.
What is the SMILES notation for N-[(2-methoxy-5-nitrophenyl)methyl]-N-methylpiperidin-4-amine;hydrochloride?
The canonical SMILES for N-[(2-methoxy-5-nitrophenyl)methyl]-N-methylpiperidin-4-amine;hydrochloride is COc1ccc([N+](=O)[O-])cc1CN(C)C1CCNCC1.Cl.
What is the InChIKey of N-[(2-methoxy-5-nitrophenyl)methyl]-N-methylpiperidin-4-amine;hydrochloride?
The InChIKey is WJASVHVGEAYYRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3.ClH/c1-16(12-5-7-15-8-6-12)10-11-9-13(17(18)19)3-4-14(11)20-2;/h3-4,9,12,15H,5-8,10H2,1-2H3;1H.
What are the key properties of N-[(2-methoxy-5-nitrophenyl)methyl]-N-methylpiperidin-4-amine;hydrochloride?
N-[(2-methoxy-5-nitrophenyl)methyl]-N-methylpiperidin-4-amine;hydrochloride has a molecular weight of 315.80 g/mol, XLogP of 2.21, 5 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-methylpiperidin-4-amine;hydrochloride is sourced from PubChem (CID 119913258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).