(2S)-2-bromo-N-(4-butoxyphenyl)butanamide

C14H20BrNO2 — CID 95970141

IUPAC(2S)-2-bromo-N-(4-butoxyphenyl)butanamide
SMILESCCCCOc1ccc(NC(=O)[C@@H](Br)CC)cc1
InChIInChI=1S/C14H20BrNO2/c1-3-5-10-18-12-8-6-11(7-9-12)16-14(17)13(15)4-2/h6-9,13H,3-5,10H2,1-2H3,(H,16,17)/t13-/m0/s1
InChIKeyOSOIUAHRVNIZJD-ZDUSSCGKSA-N
MW314.22 g/mol
LogP3.98
Rot. Bonds7

About (2S)-2-bromo-N-(4-butoxyphenyl)butanamide

(2S)-2-bromo-N-(4-butoxyphenyl)butanamide (PubChem CID 95970141) has the molecular formula C14H20BrNO2 and a molecular weight of 314.22 g/mol. Its IUPAC name is (2S)-2-bromo-N-(4-butoxyphenyl)butanamide.

Molecular Properties

Compound Name(2S)-2-bromo-N-(4-butoxyphenyl)butanamide
PubChem CID95970141
Molecular FormulaC14H20BrNO2
Molecular Weight314.22 g/mol
Exact Mass313.07
IUPAC Name(2S)-2-bromo-N-(4-butoxyphenyl)butanamide
SMILESCCCCOc1ccc(NC(=O)[C@@H](Br)CC)cc1
InChIInChI=1S/C14H20BrNO2/c1-3-5-10-18-12-8-6-11(7-9-12)16-14(17)13(15)4-2/h6-9,13H,3-5,10H2,1-2H3,(H,16,17)/t13-/m0/s1
InChIKeyOSOIUAHRVNIZJD-ZDUSSCGKSA-N
XLogP3.98
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.22
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-N-(4-butylphenyl)butanamide
CID 63463837
2-bromo-N-(4-phenoxyphenyl)butanamide
CID 63463042
2-bromo-N-(4-bromophenyl)butanamide
CID 25219718
(2S)-2-bromo-N-(4-ethylphenyl)butanamide
CID 51659893
2-bromo-N-(4-butoxyphenyl)-2-methylpropanamide
CID 71668805
2-amino-N-(4-propoxyphenyl)propanamide
CID 62327124
N-[4-(2-bromobutanoylamino)phenyl]-2,2-dimethylpropanamide
CID 62855176
N-(4-butoxyphenyl)butanamide
CID 4939679
1-(4-butoxyphenyl)-3-methylurea
CID 127511148
(2S)-N-(4-butoxyphenyl)-2-(4-methylphenoxy)propanamide
CID 8757338
N-(4-butoxyphenyl)-2-(4-chlorophenoxy)propanamide
CID 4939762
4-[(4-butoxyphenyl)carbamoyloxy]butyl N-(4-butoxyphenyl)carbamate
CID 122381911

Frequently Asked Questions

What is the IUPAC name of (2S)-2-bromo-N-(4-butoxyphenyl)butanamide?
The IUPAC name of (2S)-2-bromo-N-(4-butoxyphenyl)butanamide (CID 95970141) is (2S)-2-bromo-N-(4-butoxyphenyl)butanamide.
What is the SMILES notation for (2S)-2-bromo-N-(4-butoxyphenyl)butanamide?
The canonical SMILES for (2S)-2-bromo-N-(4-butoxyphenyl)butanamide is CCCCOc1ccc(NC(=O)[C@@H](Br)CC)cc1.
What is the InChIKey of (2S)-2-bromo-N-(4-butoxyphenyl)butanamide?
The InChIKey is OSOIUAHRVNIZJD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H20BrNO2/c1-3-5-10-18-12-8-6-11(7-9-12)16-14(17)13(15)4-2/h6-9,13H,3-5,10H2,1-2H3,(H,16,17)/t13-/m0/s1.
What are the key properties of (2S)-2-bromo-N-(4-butoxyphenyl)butanamide?
(2S)-2-bromo-N-(4-butoxyphenyl)butanamide has a molecular weight of 314.22 g/mol, XLogP of 3.98, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-bromo-N-(4-butoxyphenyl)butanamide is sourced from PubChem (CID 95970141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).