3,3-dimethyl-1-[(5-nitro-2-propan-2-yloxyphenyl)methyl]piperidin-4-amine;hydrochloride

C17H28ClN3O3 — CID 120776219

IUPAC3,3-dimethyl-1-[(5-nitro-2-propan-2-yloxyphenyl)methyl]piperidin-4-amine;hydrochloride
SMILESCC(C)Oc1ccc([N+](=O)[O-])cc1CN1CCC(N)C(C)(C)C1.Cl
InChIInChI=1S/C17H27N3O3.ClH/c1-12(2)23-15-6-5-14(20(21)22)9-13(15)10-19-8-7-16(18)17(3,4)11-19;/h5-6,9,12,16H,7-8,10-11,18H2,1-4H3;1H
InChIKeyKJYLXUDSNNYTNS-UHFFFAOYSA-N
MW357.88 g/mol
LogP3.36
Rot. Bonds5

About 3,3-dimethyl-1-[(5-nitro-2-propan-2-yloxyphenyl)methyl]piperidin-4-amine;hydrochloride

3,3-dimethyl-1-[(5-nitro-2-propan-2-yloxyphenyl)methyl]piperidin-4-amine;hydrochloride (PubChem CID 120776219) has the molecular formula C17H28ClN3O3 and a molecular weight of 357.88 g/mol. Its IUPAC name is 3,3-dimethyl-1-[(5-nitro-2-propan-2-yloxyphenyl)methyl]piperidin-4-amine;hydrochloride.

Molecular Properties

Compound Name3,3-dimethyl-1-[(5-nitro-2-propan-2-yloxyphenyl)methyl]piperidin-4-amine;hydrochloride
PubChem CID120776219
Molecular FormulaC17H28ClN3O3
Molecular Weight357.88 g/mol
Exact Mass357.18
IUPAC Name3,3-dimethyl-1-[(5-nitro-2-propan-2-yloxyphenyl)methyl]piperidin-4-amine;hydrochloride
SMILESCC(C)Oc1ccc([N+](=O)[O-])cc1CN1CCC(N)C(C)(C)C1.Cl
InChIInChI=1S/C17H27N3O3.ClH/c1-12(2)23-15-6-5-14(20(21)22)9-13(15)10-19-8-7-16(18)17(3,4)11-19;/h5-6,9,12,16H,7-8,10-11,18H2,1-4H3;1H
InChIKeyKJYLXUDSNNYTNS-UHFFFAOYSA-N
XLogP3.36
TPSA81.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.88
LogP ≤ 53.36
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

3,3-dimethyl-1-[(2-methyl-4-nitrophenyl)methyl]piperidin-4-amine
CID 120781639
4-cyclohexyloxy-1-[(5-nitro-2-propan-2-yloxyphenyl)methyl]piperidine
CID 86892358
1-[(5-nitro-2-propan-2-yloxyphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 119904322
1-[[4-methoxy-3-[(4-nitrophenyl)methoxy]phenyl]methyl]-3,3-dimethylpiperidin-4-amine;hydrochloride
CID 120781865
3-(4-amino-3,3-dimethylpiperidin-1-yl)-N-(2-methoxy-5-nitrophenyl)propanamide;hydrochloride
CID 120774538
3-(4-amino-3,3-dimethylpiperidin-1-yl)-N-(2-methoxy-4-nitrophenyl)propanamide;hydrochloride
CID 120776285
3,3-dimethyl-1-[[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methyl]piperidin-4-amine
CID 120782169
3-[1-[(5-nitro-2-propan-2-yloxyphenyl)methyl]pyrrolidin-2-yl]propan-1-ol
CID 111103059
1-[1-[(2-methoxy-5-nitrophenyl)methyl]piperidin-4-yl]-N-methylmethanamine;hydrochloride
CID 119922573
1-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methyl]-3,3-dimethylpiperidin-4-amine
CID 120781925
3,3-dimethyl-1-[(2,3,4-trimethoxyphenyl)methyl]piperidin-4-amine;hydrochloride
CID 120781991
[4-nitro-2-[(4-propan-2-ylpiperidin-1-yl)methyl]phenyl]hydrazine
CID 103502418

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-[(5-nitro-2-propan-2-yloxyphenyl)methyl]piperidin-4-amine;hydrochloride?
The IUPAC name of 3,3-dimethyl-1-[(5-nitro-2-propan-2-yloxyphenyl)methyl]piperidin-4-amine;hydrochloride (CID 120776219) is 3,3-dimethyl-1-[(5-nitro-2-propan-2-yloxyphenyl)methyl]piperidin-4-amine;hydrochloride.
What is the SMILES notation for 3,3-dimethyl-1-[(5-nitro-2-propan-2-yloxyphenyl)methyl]piperidin-4-amine;hydrochloride?
The canonical SMILES for 3,3-dimethyl-1-[(5-nitro-2-propan-2-yloxyphenyl)methyl]piperidin-4-amine;hydrochloride is CC(C)Oc1ccc([N+](=O)[O-])cc1CN1CCC(N)C(C)(C)C1.Cl.
What is the InChIKey of 3,3-dimethyl-1-[(5-nitro-2-propan-2-yloxyphenyl)methyl]piperidin-4-amine;hydrochloride?
The InChIKey is KJYLXUDSNNYTNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O3.ClH/c1-12(2)23-15-6-5-14(20(21)22)9-13(15)10-19-8-7-16(18)17(3,4)11-19;/h5-6,9,12,16H,7-8,10-11,18H2,1-4H3;1H.
What are the key properties of 3,3-dimethyl-1-[(5-nitro-2-propan-2-yloxyphenyl)methyl]piperidin-4-amine;hydrochloride?
3,3-dimethyl-1-[(5-nitro-2-propan-2-yloxyphenyl)methyl]piperidin-4-amine;hydrochloride has a molecular weight of 357.88 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-[(5-nitro-2-propan-2-yloxyphenyl)methyl]piperidin-4-amine;hydrochloride is sourced from PubChem (CID 120776219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).