N-(4-bromo-2-methylphenyl)-4-(propan-2-ylamino)butanamide

C14H21BrN2O — CID 60850398

IUPACN-(4-bromo-2-methylphenyl)-4-(propan-2-ylamino)butanamide
SMILESCc1cc(Br)ccc1NC(=O)CCCNC(C)C
InChIInChI=1S/C14H21BrN2O/c1-10(2)16-8-4-5-14(18)17-13-7-6-12(15)9-11(13)3/h6-7,9-10,16H,4-5,8H2,1-3H3,(H,17,18)
InChIKeyOIXJLLXVXTYRTG-UHFFFAOYSA-N
MW313.24 g/mol
LogP3.47
Rot. Bonds6

About N-(4-bromo-2-methylphenyl)-4-(propan-2-ylamino)butanamide

N-(4-bromo-2-methylphenyl)-4-(propan-2-ylamino)butanamide (PubChem CID 60850398) has the molecular formula C14H21BrN2O and a molecular weight of 313.24 g/mol. Its IUPAC name is N-(4-bromo-2-methylphenyl)-4-(propan-2-ylamino)butanamide.

Molecular Properties

Compound NameN-(4-bromo-2-methylphenyl)-4-(propan-2-ylamino)butanamide
PubChem CID60850398
Molecular FormulaC14H21BrN2O
Molecular Weight313.24 g/mol
Exact Mass312.08
IUPAC NameN-(4-bromo-2-methylphenyl)-4-(propan-2-ylamino)butanamide
SMILESCc1cc(Br)ccc1NC(=O)CCCNC(C)C
InChIInChI=1S/C14H21BrN2O/c1-10(2)16-8-4-5-14(18)17-13-7-6-12(15)9-11(13)3/h6-7,9-10,16H,4-5,8H2,1-3H3,(H,17,18)
InChIKeyOIXJLLXVXTYRTG-UHFFFAOYSA-N
XLogP3.47
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.24
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(5-bromo-2-methylphenyl)-3-(propan-2-ylamino)propanamide
CID 60852007
N-(5-bromo-2-cyanophenyl)-4-(propan-2-ylamino)butanamide
CID 107798202
N-(4-bromo-2-methylphenyl)octanamide
CID 4582485
3-bromo-N-(4-bromo-2-methylphenyl)propanamide
CID 115571608
N-(4-bromo-2-chlorophenyl)-3-(propan-2-ylamino)propanamide
CID 54925056
N-(3-bromo-4-methylphenyl)-4-(propan-2-ylamino)butanamide
CID 63334817
3-amino-N-(4-bromo-2-methylphenyl)butanamide;hydrochloride
CID 119682559
N-(4-bromo-2-methylphenyl)-4-(2-bromo-4-propan-2-ylphenoxy)butanamide
CID 19229080
4-amino-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]butanamide;hydrochloride
CID 119269095
3-(4-bromo-2-methylanilino)-N-(4-chloro-2-methylphenyl)propanamide
CID 109038531
N-(5-bromo-2-methylphenyl)-4-chlorobutanamide
CID 63307861
N-(4-bromo-2-methylphenyl)-3-(3,4-difluoroanilino)propanamide
CID 109042222

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-methylphenyl)-4-(propan-2-ylamino)butanamide?
The IUPAC name of N-(4-bromo-2-methylphenyl)-4-(propan-2-ylamino)butanamide (CID 60850398) is N-(4-bromo-2-methylphenyl)-4-(propan-2-ylamino)butanamide.
What is the SMILES notation for N-(4-bromo-2-methylphenyl)-4-(propan-2-ylamino)butanamide?
The canonical SMILES for N-(4-bromo-2-methylphenyl)-4-(propan-2-ylamino)butanamide is Cc1cc(Br)ccc1NC(=O)CCCNC(C)C.
What is the InChIKey of N-(4-bromo-2-methylphenyl)-4-(propan-2-ylamino)butanamide?
The InChIKey is OIXJLLXVXTYRTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2O/c1-10(2)16-8-4-5-14(18)17-13-7-6-12(15)9-11(13)3/h6-7,9-10,16H,4-5,8H2,1-3H3,(H,17,18).
What are the key properties of N-(4-bromo-2-methylphenyl)-4-(propan-2-ylamino)butanamide?
N-(4-bromo-2-methylphenyl)-4-(propan-2-ylamino)butanamide has a molecular weight of 313.24 g/mol, XLogP of 3.47, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-methylphenyl)-4-(propan-2-ylamino)butanamide is sourced from PubChem (CID 60850398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).