1-[2-(bromomethyl)-4-nitrophenyl]-3,3-dimethylpiperidine

C14H19BrN2O2 — CID 107083888

IUPAC1-[2-(bromomethyl)-4-nitrophenyl]-3,3-dimethylpiperidine
SMILESCC1(C)CCCN(c2ccc([N+](=O)[O-])cc2CBr)C1
InChIInChI=1S/C14H19BrN2O2/c1-14(2)6-3-7-16(10-14)13-5-4-12(17(18)19)8-11(13)9-15/h4-5,8H,3,6-7,9-10H2,1-2H3
InChIKeyVDLFVEMFGYBMFG-UHFFFAOYSA-N
MW327.22 g/mol
LogP4.12
Rot. Bonds3

About 1-[2-(bromomethyl)-4-nitrophenyl]-3,3-dimethylpiperidine

1-[2-(bromomethyl)-4-nitrophenyl]-3,3-dimethylpiperidine (PubChem CID 107083888) has the molecular formula C14H19BrN2O2 and a molecular weight of 327.22 g/mol. Its IUPAC name is 1-[2-(bromomethyl)-4-nitrophenyl]-3,3-dimethylpiperidine.

Molecular Properties

Compound Name1-[2-(bromomethyl)-4-nitrophenyl]-3,3-dimethylpiperidine
PubChem CID107083888
Molecular FormulaC14H19BrN2O2
Molecular Weight327.22 g/mol
Exact Mass326.06
IUPAC Name1-[2-(bromomethyl)-4-nitrophenyl]-3,3-dimethylpiperidine
SMILESCC1(C)CCCN(c2ccc([N+](=O)[O-])cc2CBr)C1
InChIInChI=1S/C14H19BrN2O2/c1-14(2)6-3-7-16(10-14)13-5-4-12(17(18)19)8-11(13)9-15/h4-5,8H,3,6-7,9-10H2,1-2H3
InChIKeyVDLFVEMFGYBMFG-UHFFFAOYSA-N
XLogP4.12
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.22
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[2-(bromomethyl)-4-nitrophenyl]-2,2,6,6-tetramethylmorpholine
CID 107085435
1-[2-(bromomethyl)-4-nitrophenyl]-3-methylpiperidine
CID 107079018
2-[2-(bromomethyl)-4-nitrophenyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
CID 107080648
2-(5-nitro-2-pyrrolidin-1-ylphenyl)acetic acid
CID 70552620
1-(2,4-dinitrophenyl)-3-methylpiperidin-3-ol
CID 115871374
1-(2-chloro-4-nitrophenyl)-3-methylpiperidin-3-ol
CID 113343728
1-[4-(bromomethyl)-2-nitrophenyl]-4,4-dimethylazepane
CID 107084112
1-[2-(bromomethyl)-4-nitrophenyl]pyrrolidine-2,5-dione
CID 129185501
2-(3,3-difluoropiperidin-1-yl)-4-nitrobenzaldehyde
CID 71651577
1,2-bis(bromomethyl)-4-nitrobenzene;ethane
CID 143301979
carboxy-[(5-nitro-2-pyrrolidin-1-ylphenyl)methyl]carbamic acid
CID 18622020
8-[2-(chloromethyl)-4-nitrophenyl]-8-azaspiro[4.5]decane
CID 63566407

Frequently Asked Questions

What is the IUPAC name of 1-[2-(bromomethyl)-4-nitrophenyl]-3,3-dimethylpiperidine?
The IUPAC name of 1-[2-(bromomethyl)-4-nitrophenyl]-3,3-dimethylpiperidine (CID 107083888) is 1-[2-(bromomethyl)-4-nitrophenyl]-3,3-dimethylpiperidine.
What is the SMILES notation for 1-[2-(bromomethyl)-4-nitrophenyl]-3,3-dimethylpiperidine?
The canonical SMILES for 1-[2-(bromomethyl)-4-nitrophenyl]-3,3-dimethylpiperidine is CC1(C)CCCN(c2ccc([N+](=O)[O-])cc2CBr)C1.
What is the InChIKey of 1-[2-(bromomethyl)-4-nitrophenyl]-3,3-dimethylpiperidine?
The InChIKey is VDLFVEMFGYBMFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O2/c1-14(2)6-3-7-16(10-14)13-5-4-12(17(18)19)8-11(13)9-15/h4-5,8H,3,6-7,9-10H2,1-2H3.
What are the key properties of 1-[2-(bromomethyl)-4-nitrophenyl]-3,3-dimethylpiperidine?
1-[2-(bromomethyl)-4-nitrophenyl]-3,3-dimethylpiperidine has a molecular weight of 327.22 g/mol, XLogP of 4.12, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(bromomethyl)-4-nitrophenyl]-3,3-dimethylpiperidine is sourced from PubChem (CID 107083888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).