N-[1-(3-bromophenyl)ethyl]-4-chlorobutanamide

C12H15BrClNO — CID 63307697

IUPACN-[1-(3-bromophenyl)ethyl]-4-chlorobutanamide
SMILESCC(NC(=O)CCCCl)c1cccc(Br)c1
InChIInChI=1S/C12H15BrClNO/c1-9(15-12(16)6-3-7-14)10-4-2-5-11(13)8-10/h2,4-5,8-9H,3,6-7H2,1H3,(H,15,16)
InChIKeyCJWKXCFBPKDUHL-UHFFFAOYSA-N
MW304.62 g/mol
LogP3.65
Rot. Bonds5

About N-[1-(3-bromophenyl)ethyl]-4-chlorobutanamide

N-[1-(3-bromophenyl)ethyl]-4-chlorobutanamide (PubChem CID 63307697) has the molecular formula C12H15BrClNO and a molecular weight of 304.62 g/mol. Its IUPAC name is N-[1-(3-bromophenyl)ethyl]-4-chlorobutanamide.

Molecular Properties

Compound NameN-[1-(3-bromophenyl)ethyl]-4-chlorobutanamide
PubChem CID63307697
Molecular FormulaC12H15BrClNO
Molecular Weight304.62 g/mol
Exact Mass303.00
IUPAC NameN-[1-(3-bromophenyl)ethyl]-4-chlorobutanamide
SMILESCC(NC(=O)CCCCl)c1cccc(Br)c1
InChIInChI=1S/C12H15BrClNO/c1-9(15-12(16)6-3-7-14)10-4-2-5-11(13)8-10/h2,4-5,8-9H,3,6-7H2,1H3,(H,15,16)
InChIKeyCJWKXCFBPKDUHL-UHFFFAOYSA-N
XLogP3.65
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.62
LogP ≤ 53.65
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

5-amino-N-[(1R)-1-(3-bromophenyl)ethyl]pentanamide
CID 81376172
N-[1-(3-bromophenyl)ethyl]pent-4-enamide
CID 62678897
N-[1-(3-bromophenyl)ethyl]hept-6-ynamide
CID 113349514
4-chloro-N-[1-(3-propan-2-yloxyphenyl)ethyl]butanamide
CID 63307817
N-[(1R)-1-(3-bromophenyl)ethyl]-2-(propan-2-ylamino)acetamide
CID 81376466
N-[1-(3-bromophenyl)ethyl]-2-(propan-2-ylamino)acetamide
CID 60842363
N-[(1S)-1-(3-bromophenyl)ethyl]-2-phenylacetamide
CID 28558064
3-chloro-N-[(1R)-1-(3-methylphenyl)ethyl]propanamide
CID 81361298
N-[1-(3-bromophenyl)ethyl]-3-thiophen-2-ylpropanamide
CID 75871633
3-amino-N-[1-(3-bromophenyl)ethyl]-3-methylbutanamide
CID 64686188
N-[(1R)-1-(3-bromophenyl)ethyl]-2-(2-chlorophenoxy)acetamide
CID 28555896
N-[1-(3-bromophenyl)ethyl]-2-methylpropanamide
CID 55029103

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-bromophenyl)ethyl]-4-chlorobutanamide?
The IUPAC name of N-[1-(3-bromophenyl)ethyl]-4-chlorobutanamide (CID 63307697) is N-[1-(3-bromophenyl)ethyl]-4-chlorobutanamide.
What is the SMILES notation for N-[1-(3-bromophenyl)ethyl]-4-chlorobutanamide?
The canonical SMILES for N-[1-(3-bromophenyl)ethyl]-4-chlorobutanamide is CC(NC(=O)CCCCl)c1cccc(Br)c1.
What is the InChIKey of N-[1-(3-bromophenyl)ethyl]-4-chlorobutanamide?
The InChIKey is CJWKXCFBPKDUHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrClNO/c1-9(15-12(16)6-3-7-14)10-4-2-5-11(13)8-10/h2,4-5,8-9H,3,6-7H2,1H3,(H,15,16).
What are the key properties of N-[1-(3-bromophenyl)ethyl]-4-chlorobutanamide?
N-[1-(3-bromophenyl)ethyl]-4-chlorobutanamide has a molecular weight of 304.62 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-bromophenyl)ethyl]-4-chlorobutanamide is sourced from PubChem (CID 63307697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).