N-[4-(2-bromoethyl)phenyl]bicyclo[2.2.1]heptane-2-carboxamide

C16H20BrNO — CID 114310290

IUPACN-[4-(2-bromoethyl)phenyl]bicyclo[2.2.1]heptane-2-carboxamide
SMILESO=C(Nc1ccc(CCBr)cc1)C1CC2CCC1C2
InChIInChI=1S/C16H20BrNO/c17-8-7-11-2-5-14(6-3-11)18-16(19)15-10-12-1-4-13(15)9-12/h2-3,5-6,12-13,15H,1,4,7-10H2,(H,18,19)
InChIKeyZUKMIXFIZXXUAD-UHFFFAOYSA-N
MW322.25 g/mol
LogP4.00
Rot. Bonds4

About N-[4-(2-bromoethyl)phenyl]bicyclo[2.2.1]heptane-2-carboxamide

N-[4-(2-bromoethyl)phenyl]bicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 114310290) has the molecular formula C16H20BrNO and a molecular weight of 322.25 g/mol. Its IUPAC name is N-[4-(2-bromoethyl)phenyl]bicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound NameN-[4-(2-bromoethyl)phenyl]bicyclo[2.2.1]heptane-2-carboxamide
PubChem CID114310290
Molecular FormulaC16H20BrNO
Molecular Weight322.25 g/mol
Exact Mass321.07
IUPAC NameN-[4-(2-bromoethyl)phenyl]bicyclo[2.2.1]heptane-2-carboxamide
SMILESO=C(Nc1ccc(CCBr)cc1)C1CC2CCC1C2
InChIInChI=1S/C16H20BrNO/c17-8-7-11-2-5-14(6-3-11)18-16(19)15-10-12-1-4-13(15)9-12/h2-3,5-6,12-13,15H,1,4,7-10H2,(H,18,19)
InChIKeyZUKMIXFIZXXUAD-UHFFFAOYSA-N
XLogP4.00
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.25
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

(1S,2S,4S)-N-(4-butylphenyl)bicyclo[2.2.1]heptane-2-carboxamide
CID 7102723
(1R,2S)-N-(4-methylphenyl)bicyclo[2.2.1]heptane-2-carboxamide
CID 100939209
(1S,2R,4S)-N-[4-(diethylamino)phenyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 6952943
(1R,2R)-N-(4-methoxyphenyl)bicyclo[2.2.1]heptane-2-carboxamide
CID 100939210
N-[4-(trifluoromethyl)phenyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 47124816
(1R,2R,4S)-N-(4-ethoxyphenyl)bicyclo[2.2.1]heptane-2-carboxamide
CID 839866
(1S,2S,4S)-N-(4-ethoxyphenyl)bicyclo[2.2.1]heptane-2-carboxamide
CID 7101788
N-[4-(2-bromoethyl)phenyl]cycloheptanecarboxamide
CID 114310257
N-[4-(3-hydroxyprop-1-ynyl)phenyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 60805037
ethyl 4-[[(1S,2S,4S)-bicyclo[2.2.1]heptane-2-carbonyl]amino]benzoate
CID 7302295
N-[4-(3-aminoprop-1-ynyl)phenyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 60802889
(1R,2S,4S)-N-(3,5-dimethylphenyl)bicyclo[2.2.1]heptane-2-carboxamide
CID 11905183

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-bromoethyl)phenyl]bicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of N-[4-(2-bromoethyl)phenyl]bicyclo[2.2.1]heptane-2-carboxamide (CID 114310290) is N-[4-(2-bromoethyl)phenyl]bicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for N-[4-(2-bromoethyl)phenyl]bicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for N-[4-(2-bromoethyl)phenyl]bicyclo[2.2.1]heptane-2-carboxamide is O=C(Nc1ccc(CCBr)cc1)C1CC2CCC1C2.
What is the InChIKey of N-[4-(2-bromoethyl)phenyl]bicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is ZUKMIXFIZXXUAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrNO/c17-8-7-11-2-5-14(6-3-11)18-16(19)15-10-12-1-4-13(15)9-12/h2-3,5-6,12-13,15H,1,4,7-10H2,(H,18,19).
What are the key properties of N-[4-(2-bromoethyl)phenyl]bicyclo[2.2.1]heptane-2-carboxamide?
N-[4-(2-bromoethyl)phenyl]bicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 322.25 g/mol, XLogP of 4.00, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-bromoethyl)phenyl]bicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 114310290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).