N-benzyl-N-(2-chloroethyl)bicyclo[2.2.1]heptane-2-carboxamide

C17H22ClNO — CID 63390711

IUPACN-benzyl-N-(2-chloroethyl)bicyclo[2.2.1]heptane-2-carboxamide
SMILESO=C(C1CC2CCC1C2)N(CCCl)Cc1ccccc1
InChIInChI=1S/C17H22ClNO/c18-8-9-19(12-13-4-2-1-3-5-13)17(20)16-11-14-6-7-15(16)10-14/h1-5,14-16H,6-12H2
InChIKeyAYLVSIKMKKFFHZ-UHFFFAOYSA-N
MW291.82 g/mol
LogP3.69
Rot. Bonds5

About N-benzyl-N-(2-chloroethyl)bicyclo[2.2.1]heptane-2-carboxamide

N-benzyl-N-(2-chloroethyl)bicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 63390711) has the molecular formula C17H22ClNO and a molecular weight of 291.82 g/mol. Its IUPAC name is N-benzyl-N-(2-chloroethyl)bicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound NameN-benzyl-N-(2-chloroethyl)bicyclo[2.2.1]heptane-2-carboxamide
PubChem CID63390711
Molecular FormulaC17H22ClNO
Molecular Weight291.82 g/mol
Exact Mass291.14
IUPAC NameN-benzyl-N-(2-chloroethyl)bicyclo[2.2.1]heptane-2-carboxamide
SMILESO=C(C1CC2CCC1C2)N(CCCl)Cc1ccccc1
InChIInChI=1S/C17H22ClNO/c18-8-9-19(12-13-4-2-1-3-5-13)17(20)16-11-14-6-7-15(16)10-14/h1-5,14-16H,6-12H2
InChIKeyAYLVSIKMKKFFHZ-UHFFFAOYSA-N
XLogP3.69
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.82
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-N-phenylbicyclo[2.2.1]heptane-2-carboxamide
CID 75853875
4-[benzyl-[(1R,2S)-2-cyclopropylcyclopropanecarbonyl]amino]butanoic acid
CID 124699854
N-benzyl-N-(2-chloroethyl)propanamide
CID 63390961
2-[benzyl(cyclobutylmethyl)carbamoyl]cyclobutane-1-carboxylic acid
CID 120975549
N-(3-amino-3-sulfanylidenepropyl)-N-phenylbicyclo[2.2.1]heptane-2-carboxamide
CID 61365927
cis-(1R,2S)-2-[benzyl(2-cyanoethyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 93234593
N-benzyl-N-(2-hydroxyethyl)-3-methylcyclohexane-1-carboxamide
CID 111477096
(1R,2S,4S)-N,N-bis(prop-2-enyl)bicyclo[2.2.1]heptane-2-carboxamide
CID 11894734
N,N-dibenzylcyclohexanecarboxamide
CID 1371794
1-benzyl-3-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-1-(2-phenylethyl)thiourea
CID 7858643
N-[(4-aminophenyl)methyl]-N-propan-2-ylbicyclo[2.2.1]heptane-2-carboxamide
CID 61365705
N-benzyl-N-(2-hydroxyethyl)bicyclo[3.1.0]hexane-6-carboxamide
CID 79600654

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-(2-chloroethyl)bicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of N-benzyl-N-(2-chloroethyl)bicyclo[2.2.1]heptane-2-carboxamide (CID 63390711) is N-benzyl-N-(2-chloroethyl)bicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for N-benzyl-N-(2-chloroethyl)bicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for N-benzyl-N-(2-chloroethyl)bicyclo[2.2.1]heptane-2-carboxamide is O=C(C1CC2CCC1C2)N(CCCl)Cc1ccccc1.
What is the InChIKey of N-benzyl-N-(2-chloroethyl)bicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is AYLVSIKMKKFFHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClNO/c18-8-9-19(12-13-4-2-1-3-5-13)17(20)16-11-14-6-7-15(16)10-14/h1-5,14-16H,6-12H2.
What are the key properties of N-benzyl-N-(2-chloroethyl)bicyclo[2.2.1]heptane-2-carboxamide?
N-benzyl-N-(2-chloroethyl)bicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 291.82 g/mol, XLogP of 3.69, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-(2-chloroethyl)bicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 63390711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).