3,3-dimethyl-1-[(2-methyl-4-nitrophenyl)methyl]piperidin-4-amine

C15H23N3O2 — CID 120781639

IUPAC3,3-dimethyl-1-[(2-methyl-4-nitrophenyl)methyl]piperidin-4-amine
SMILESCc1cc([N+](=O)[O-])ccc1CN1CCC(N)C(C)(C)C1
InChIInChI=1S/C15H23N3O2/c1-11-8-13(18(19)20)5-4-12(11)9-17-7-6-14(16)15(2,3)10-17/h4-5,8,14H,6-7,9-10,16H2,1-3H3
InChIKeyRQGBLDMWEVKYPJ-UHFFFAOYSA-N
MW277.37 g/mol
LogP2.46
Rot. Bonds3

About 3,3-dimethyl-1-[(2-methyl-4-nitrophenyl)methyl]piperidin-4-amine

3,3-dimethyl-1-[(2-methyl-4-nitrophenyl)methyl]piperidin-4-amine (PubChem CID 120781639) has the molecular formula C15H23N3O2 and a molecular weight of 277.37 g/mol. Its IUPAC name is 3,3-dimethyl-1-[(2-methyl-4-nitrophenyl)methyl]piperidin-4-amine.

Molecular Properties

Compound Name3,3-dimethyl-1-[(2-methyl-4-nitrophenyl)methyl]piperidin-4-amine
PubChem CID120781639
Molecular FormulaC15H23N3O2
Molecular Weight277.37 g/mol
Exact Mass277.18
IUPAC Name3,3-dimethyl-1-[(2-methyl-4-nitrophenyl)methyl]piperidin-4-amine
SMILESCc1cc([N+](=O)[O-])ccc1CN1CCC(N)C(C)(C)C1
InChIInChI=1S/C15H23N3O2/c1-11-8-13(18(19)20)5-4-12(11)9-17-7-6-14(16)15(2,3)10-17/h4-5,8,14H,6-7,9-10,16H2,1-3H3
InChIKeyRQGBLDMWEVKYPJ-UHFFFAOYSA-N
XLogP2.46
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 52.46
H-Bond Donors ≤ 51
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

3,3-dimethyl-1-[(5-nitro-2-propan-2-yloxyphenyl)methyl]piperidin-4-amine;hydrochloride
CID 120776219
4-methyl-1-[(2-methyl-4-nitrophenyl)methyl]pyrrolidin-3-amine;hydrochloride
CID 120908981
3,3-dimethyl-1-[[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methyl]piperidin-4-amine
CID 120782169
1-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methyl]-3,3-dimethylpiperidin-4-amine
CID 120781925
3,3-dimethyl-1-[[2-(3-nitrophenyl)-1,3-thiazol-4-yl]methyl]piperidin-4-amine
CID 120782034
1-[(4,5-dimethoxy-2-methylphenyl)methyl]-3,3-dimethylpiperidin-4-amine
CID 120781623
3-methyl-1-[(2-methyl-4-nitrophenyl)methyl]piperazine
CID 166643113
1-[(2,3-dimethylphenyl)methyl]-3,3-dimethylpiperidin-4-amine
CID 120781919
1-[(2-ethylphenyl)methyl]-3,3-dimethylpiperidin-4-amine
CID 114267620
1-[[4-methoxy-3-[(4-nitrophenyl)methoxy]phenyl]methyl]-3,3-dimethylpiperidin-4-amine;hydrochloride
CID 120781865
1-[(2-ethyl-4-methoxyphenyl)methyl]-3,3-dimethylpiperidin-4-amine
CID 120847195
(3S)-1-[(2-fluoro-4-nitrophenyl)methyl]pyrrolidin-3-amine
CID 119933867

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-[(2-methyl-4-nitrophenyl)methyl]piperidin-4-amine?
The IUPAC name of 3,3-dimethyl-1-[(2-methyl-4-nitrophenyl)methyl]piperidin-4-amine (CID 120781639) is 3,3-dimethyl-1-[(2-methyl-4-nitrophenyl)methyl]piperidin-4-amine.
What is the SMILES notation for 3,3-dimethyl-1-[(2-methyl-4-nitrophenyl)methyl]piperidin-4-amine?
The canonical SMILES for 3,3-dimethyl-1-[(2-methyl-4-nitrophenyl)methyl]piperidin-4-amine is Cc1cc([N+](=O)[O-])ccc1CN1CCC(N)C(C)(C)C1.
What is the InChIKey of 3,3-dimethyl-1-[(2-methyl-4-nitrophenyl)methyl]piperidin-4-amine?
The InChIKey is RQGBLDMWEVKYPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O2/c1-11-8-13(18(19)20)5-4-12(11)9-17-7-6-14(16)15(2,3)10-17/h4-5,8,14H,6-7,9-10,16H2,1-3H3.
What are the key properties of 3,3-dimethyl-1-[(2-methyl-4-nitrophenyl)methyl]piperidin-4-amine?
3,3-dimethyl-1-[(2-methyl-4-nitrophenyl)methyl]piperidin-4-amine has a molecular weight of 277.37 g/mol, XLogP of 2.46, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-[(2-methyl-4-nitrophenyl)methyl]piperidin-4-amine is sourced from PubChem (CID 120781639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).