N-[(4-bromophenyl)methyl]-2-(butan-2-ylamino)-N-methylacetamide

C14H21BrN2O — CID 60646795

IUPACN-[(4-bromophenyl)methyl]-2-(butan-2-ylamino)-N-methylacetamide
SMILESCCC(C)NCC(=O)N(C)Cc1ccc(Br)cc1
InChIInChI=1S/C14H21BrN2O/c1-4-11(2)16-9-14(18)17(3)10-12-5-7-13(15)8-6-12/h5-8,11,16H,4,9-10H2,1-3H3
InChIKeyPLQHZGRHZQIFNF-UHFFFAOYSA-N
MW313.24 g/mol
LogP2.80
Rot. Bonds6

About N-[(4-bromophenyl)methyl]-2-(butan-2-ylamino)-N-methylacetamide

N-[(4-bromophenyl)methyl]-2-(butan-2-ylamino)-N-methylacetamide (PubChem CID 60646795) has the molecular formula C14H21BrN2O and a molecular weight of 313.24 g/mol. Its IUPAC name is N-[(4-bromophenyl)methyl]-2-(butan-2-ylamino)-N-methylacetamide.

Molecular Properties

Compound NameN-[(4-bromophenyl)methyl]-2-(butan-2-ylamino)-N-methylacetamide
PubChem CID60646795
Molecular FormulaC14H21BrN2O
Molecular Weight313.24 g/mol
Exact Mass312.08
IUPAC NameN-[(4-bromophenyl)methyl]-2-(butan-2-ylamino)-N-methylacetamide
SMILESCCC(C)NCC(=O)N(C)Cc1ccc(Br)cc1
InChIInChI=1S/C14H21BrN2O/c1-4-11(2)16-9-14(18)17(3)10-12-5-7-13(15)8-6-12/h5-8,11,16H,4,9-10H2,1-3H3
InChIKeyPLQHZGRHZQIFNF-UHFFFAOYSA-N
XLogP2.80
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.24
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(butan-2-ylamino)-N-[[4-(difluoromethoxy)phenyl]methyl]-N-methylacetamide
CID 60646782
2-(butan-2-ylamino)-N-methyl-N-[(3-methylphenyl)methyl]acetamide
CID 54870401
N-[(4-bromophenyl)methyl]-2-hydroxy-N-methylacetamide
CID 82132454
2-[1-(4-bromophenyl)propan-2-ylamino]-N,N-diethylacetamide
CID 103522190
N-[2-(4-bromophenyl)ethyl]-N-methyl-2-(propan-2-ylamino)acetamide
CID 115158337
N-[(4-bromophenyl)methyl]-2-(dimethylamino)-N-methylacetamide
CID 103601047
N-[(4-bromophenyl)methyl]-N-methyl-2-(prop-2-enylamino)acetamide
CID 78908264
2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-N-ethyl-N-methylacetamide
CID 81360039
N-[2-[benzyl(methyl)amino]-2-oxoethyl]-2-(4-bromophenyl)acetamide
CID 112992420
N-[(4-bromophenyl)methyl]-2-(2-methoxyethylamino)-N-methylacetamide
CID 78908417
N-[(3-bromophenyl)methyl]-N-methyl-2-(propan-2-ylamino)acetamide
CID 61041591
N-(4-bromophenyl)-2-(butan-2-ylamino)acetamide
CID 43179384

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromophenyl)methyl]-2-(butan-2-ylamino)-N-methylacetamide?
The IUPAC name of N-[(4-bromophenyl)methyl]-2-(butan-2-ylamino)-N-methylacetamide (CID 60646795) is N-[(4-bromophenyl)methyl]-2-(butan-2-ylamino)-N-methylacetamide.
What is the SMILES notation for N-[(4-bromophenyl)methyl]-2-(butan-2-ylamino)-N-methylacetamide?
The canonical SMILES for N-[(4-bromophenyl)methyl]-2-(butan-2-ylamino)-N-methylacetamide is CCC(C)NCC(=O)N(C)Cc1ccc(Br)cc1.
What is the InChIKey of N-[(4-bromophenyl)methyl]-2-(butan-2-ylamino)-N-methylacetamide?
The InChIKey is PLQHZGRHZQIFNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2O/c1-4-11(2)16-9-14(18)17(3)10-12-5-7-13(15)8-6-12/h5-8,11,16H,4,9-10H2,1-3H3.
What are the key properties of N-[(4-bromophenyl)methyl]-2-(butan-2-ylamino)-N-methylacetamide?
N-[(4-bromophenyl)methyl]-2-(butan-2-ylamino)-N-methylacetamide has a molecular weight of 313.24 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromophenyl)methyl]-2-(butan-2-ylamino)-N-methylacetamide is sourced from PubChem (CID 60646795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).