N-[3-(chloromethyl)phenyl]cyclobutanecarboxamide

C12H14ClNO — CID 114293317

IUPACN-[3-(chloromethyl)phenyl]cyclobutanecarboxamide
SMILESO=C(Nc1cccc(CCl)c1)C1CCC1
InChIInChI=1S/C12H14ClNO/c13-8-9-3-1-6-11(7-9)14-12(15)10-4-2-5-10/h1,3,6-7,10H,2,4-5,8H2,(H,14,15)
InChIKeyMRWFAQIEYUGPOO-UHFFFAOYSA-N
MW223.70 g/mol
LogP3.16
Rot. Bonds3

About N-[3-(chloromethyl)phenyl]cyclobutanecarboxamide

N-[3-(chloromethyl)phenyl]cyclobutanecarboxamide (PubChem CID 114293317) has the molecular formula C12H14ClNO and a molecular weight of 223.70 g/mol. Its IUPAC name is N-[3-(chloromethyl)phenyl]cyclobutanecarboxamide.

Molecular Properties

Compound NameN-[3-(chloromethyl)phenyl]cyclobutanecarboxamide
PubChem CID114293317
Molecular FormulaC12H14ClNO
Molecular Weight223.70 g/mol
Exact Mass223.08
IUPAC NameN-[3-(chloromethyl)phenyl]cyclobutanecarboxamide
SMILESO=C(Nc1cccc(CCl)c1)C1CCC1
InChIInChI=1S/C12H14ClNO/c13-8-9-3-1-6-11(7-9)14-12(15)10-4-2-5-10/h1,3,6-7,10H,2,4-5,8H2,(H,14,15)
InChIKeyMRWFAQIEYUGPOO-UHFFFAOYSA-N
XLogP3.16
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.70
LogP ≤ 53.16
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-(chloromethyl)phenyl]cyclooctanecarboxamide
CID 114293358
N-[3-(chloromethyl)phenyl]cyclopropanecarboxamide
CID 114293194
N-[3-(chloromethyl)phenyl]oxolane-3-carboxamide
CID 114293301
N-(3-acetamidophenyl)cyclobutanecarboxamide
CID 2666370
N-[3-(aminomethyl)phenyl]cyclopropanecarboxamide;hydrochloride
CID 155822223
N-[3-[[(1-aminocyclopropanecarbonyl)amino]methyl]phenyl]cyclobutanecarboxamide
CID 119710727
N-[3-[[[(2S)-2-aminopropanoyl]amino]methyl]phenyl]cyclobutanecarboxamide
CID 119282339
N-[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]cyclobutanecarboxamide
CID 110921226
N-[[3-(cyclopentanecarbonylamino)phenyl]methyl]piperidine-4-carboxamide;hydrochloride
CID 119299314
N-[[3-(cyclobutanecarbonylamino)phenyl]methyl]piperidine-3-carboxamide
CID 119282363
N-[3-[[[(1R,2S)-2-cyclopropylcyclopropanecarbonyl]amino]methyl]phenyl]cyclobutanecarboxamide
CID 97011516
9-amino-N-[[3-(cyclobutanecarbonylamino)phenyl]methyl]bicyclo[3.3.1]nonane-3-carboxamide
CID 120985547

Frequently Asked Questions

What is the IUPAC name of N-[3-(chloromethyl)phenyl]cyclobutanecarboxamide?
The IUPAC name of N-[3-(chloromethyl)phenyl]cyclobutanecarboxamide (CID 114293317) is N-[3-(chloromethyl)phenyl]cyclobutanecarboxamide.
What is the SMILES notation for N-[3-(chloromethyl)phenyl]cyclobutanecarboxamide?
The canonical SMILES for N-[3-(chloromethyl)phenyl]cyclobutanecarboxamide is O=C(Nc1cccc(CCl)c1)C1CCC1.
What is the InChIKey of N-[3-(chloromethyl)phenyl]cyclobutanecarboxamide?
The InChIKey is MRWFAQIEYUGPOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO/c13-8-9-3-1-6-11(7-9)14-12(15)10-4-2-5-10/h1,3,6-7,10H,2,4-5,8H2,(H,14,15).
What are the key properties of N-[3-(chloromethyl)phenyl]cyclobutanecarboxamide?
N-[3-(chloromethyl)phenyl]cyclobutanecarboxamide has a molecular weight of 223.70 g/mol, XLogP of 3.16, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(chloromethyl)phenyl]cyclobutanecarboxamide is sourced from PubChem (CID 114293317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).