N-(3-chlorobutyl)bicyclo[2.2.1]heptane-2-carboxamide

C12H20ClNO — CID 114301869

IUPACN-(3-chlorobutyl)bicyclo[2.2.1]heptane-2-carboxamide
SMILESCC(Cl)CCNC(=O)C1CC2CCC1C2
InChIInChI=1S/C12H20ClNO/c1-8(13)4-5-14-12(15)11-7-9-2-3-10(11)6-9/h8-11H,2-7H2,1H3,(H,14,15)
InChIKeyAYQDBCCJOIMUMU-UHFFFAOYSA-N
MW229.75 g/mol
LogP2.56
Rot. Bonds4

About N-(3-chlorobutyl)bicyclo[2.2.1]heptane-2-carboxamide

N-(3-chlorobutyl)bicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 114301869) has the molecular formula C12H20ClNO and a molecular weight of 229.75 g/mol. Its IUPAC name is N-(3-chlorobutyl)bicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound NameN-(3-chlorobutyl)bicyclo[2.2.1]heptane-2-carboxamide
PubChem CID114301869
Molecular FormulaC12H20ClNO
Molecular Weight229.75 g/mol
Exact Mass229.12
IUPAC NameN-(3-chlorobutyl)bicyclo[2.2.1]heptane-2-carboxamide
SMILESCC(Cl)CCNC(=O)C1CC2CCC1C2
InChIInChI=1S/C12H20ClNO/c1-8(13)4-5-14-12(15)11-7-9-2-3-10(11)6-9/h8-11H,2-7H2,1H3,(H,14,15)
InChIKeyAYQDBCCJOIMUMU-UHFFFAOYSA-N
XLogP2.56
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.75
LogP ≤ 52.56
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

N-(3-chloro-4-methoxybutyl)bicyclo[2.2.1]heptane-2-carboxamide
CID 106243658
(1S,2S,4S)-N-[2-[[(1S,2S,4S)-bicyclo[2.2.1]heptane-2-carbonyl]amino]ethyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 124716151
(1R,2S,4R)-N-[2-[[(1R,2R,4R)-bicyclo[2.2.1]heptane-2-carbonyl]amino]ethyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 98123961
(1R,2R,4S)-N-propylbicyclo[2.2.1]heptane-2-carboxamide
CID 11074023
N-[3-(bicyclo[2.2.1]heptane-2-carbonylamino)propyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 4122681
5-(bicyclo[2.2.1]heptane-2-carbonylamino)-2-methylpentanoic acid
CID 113440573
(1S,2R,4S)-N-[(3R)-4,4,4-trifluoro-3-hydroxybutyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 124733009
(1S,2S,4S)-N-[(3R)-4,4,4-trifluoro-3-hydroxybutyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 124733008
N-(5-chloropentyl)bicyclo[2.2.1]heptane-2-carboxamide
CID 107321626
(1R,2R,4R)-N-octylbicyclo[2.2.1]heptane-2-carboxamide
CID 98289110
N-[2-(methylamino)propyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 103512804
N-(3-aminopropyl)bicyclo[2.2.1]heptane-2-carboxamide
CID 61365117

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorobutyl)bicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of N-(3-chlorobutyl)bicyclo[2.2.1]heptane-2-carboxamide (CID 114301869) is N-(3-chlorobutyl)bicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for N-(3-chlorobutyl)bicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for N-(3-chlorobutyl)bicyclo[2.2.1]heptane-2-carboxamide is CC(Cl)CCNC(=O)C1CC2CCC1C2.
What is the InChIKey of N-(3-chlorobutyl)bicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is AYQDBCCJOIMUMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20ClNO/c1-8(13)4-5-14-12(15)11-7-9-2-3-10(11)6-9/h8-11H,2-7H2,1H3,(H,14,15).
What are the key properties of N-(3-chlorobutyl)bicyclo[2.2.1]heptane-2-carboxamide?
N-(3-chlorobutyl)bicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 229.75 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorobutyl)bicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 114301869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).