N-[[1-(2-chloroethyl)cyclopropyl]methyl]-2-phenylbutanamide

C16H22ClNO — CID 114757941

IUPACN-[[1-(2-chloroethyl)cyclopropyl]methyl]-2-phenylbutanamide
SMILESCCC(C(=O)NCC1(CCCl)CC1)c1ccccc1
InChIInChI=1S/C16H22ClNO/c1-2-14(13-6-4-3-5-7-13)15(19)18-12-16(8-9-16)10-11-17/h3-7,14H,2,8-12H2,1H3,(H,18,19)
InChIKeyXAQQPJUFQFBENG-UHFFFAOYSA-N
MW279.81 g/mol
LogP3.71
Rot. Bonds7

About N-[[1-(2-chloroethyl)cyclopropyl]methyl]-2-phenylbutanamide

N-[[1-(2-chloroethyl)cyclopropyl]methyl]-2-phenylbutanamide (PubChem CID 114757941) has the molecular formula C16H22ClNO and a molecular weight of 279.81 g/mol. Its IUPAC name is N-[[1-(2-chloroethyl)cyclopropyl]methyl]-2-phenylbutanamide.

Molecular Properties

Compound NameN-[[1-(2-chloroethyl)cyclopropyl]methyl]-2-phenylbutanamide
PubChem CID114757941
Molecular FormulaC16H22ClNO
Molecular Weight279.81 g/mol
Exact Mass279.14
IUPAC NameN-[[1-(2-chloroethyl)cyclopropyl]methyl]-2-phenylbutanamide
SMILESCCC(C(=O)NCC1(CCCl)CC1)c1ccccc1
InChIInChI=1S/C16H22ClNO/c1-2-14(13-6-4-3-5-7-13)15(19)18-12-16(8-9-16)10-11-17/h3-7,14H,2,8-12H2,1H3,(H,18,19)
InChIKeyXAQQPJUFQFBENG-UHFFFAOYSA-N
XLogP3.71
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.81
LogP ≤ 53.71
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-[[1-(aminomethyl)cyclohexyl]methyl]-2-phenylbutanamide
CID 103970144
N-[(1-aminocyclohexyl)methyl]-2-phenylbutanamide
CID 119404563
N-[(1-hydroxycyclobutyl)methyl]-2-phenylbutanamide
CID 115643598
N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-2-phenylbutanamide
CID 120887701
3-amino-N-[(1-ethylcyclopentyl)methyl]-2-phenylpropanamide
CID 103812586
N-[[1-(2-chloroethyl)cyclopropyl]methyl]-2-phenylacetamide
CID 114757977
N-(2-bromoethyl)-2-phenylbutanamide
CID 4632577
N-(5-chloro-2,2-dimethylpentyl)-2-phenylbutanamide
CID 106144537
N-[1-(aminomethyl)cyclohexyl]-2-phenylbutanamide
CID 63754584
N-[[1-(bromomethyl)cyclopropyl]methyl]-3-methyl-2-phenylpentanamide
CID 115456296
N-[[2-(chloromethyl)cyclopentyl]methyl]-2-phenylbutanamide
CID 114306877
N-[[1-(2-chloroethyl)cyclopropyl]methyl]-2-methylbenzamide
CID 114757948

Frequently Asked Questions

What is the IUPAC name of N-[[1-(2-chloroethyl)cyclopropyl]methyl]-2-phenylbutanamide?
The IUPAC name of N-[[1-(2-chloroethyl)cyclopropyl]methyl]-2-phenylbutanamide (CID 114757941) is N-[[1-(2-chloroethyl)cyclopropyl]methyl]-2-phenylbutanamide.
What is the SMILES notation for N-[[1-(2-chloroethyl)cyclopropyl]methyl]-2-phenylbutanamide?
The canonical SMILES for N-[[1-(2-chloroethyl)cyclopropyl]methyl]-2-phenylbutanamide is CCC(C(=O)NCC1(CCCl)CC1)c1ccccc1.
What is the InChIKey of N-[[1-(2-chloroethyl)cyclopropyl]methyl]-2-phenylbutanamide?
The InChIKey is XAQQPJUFQFBENG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO/c1-2-14(13-6-4-3-5-7-13)15(19)18-12-16(8-9-16)10-11-17/h3-7,14H,2,8-12H2,1H3,(H,18,19).
What are the key properties of N-[[1-(2-chloroethyl)cyclopropyl]methyl]-2-phenylbutanamide?
N-[[1-(2-chloroethyl)cyclopropyl]methyl]-2-phenylbutanamide has a molecular weight of 279.81 g/mol, XLogP of 3.71, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2-chloroethyl)cyclopropyl]methyl]-2-phenylbutanamide is sourced from PubChem (CID 114757941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).