N-[3-(bromomethyl)-5-(chloromethyl)phenyl]-2-(methylamino)propanamide

C12H16BrClN2O — CID 126497029

IUPACN-[3-(bromomethyl)-5-(chloromethyl)phenyl]-2-(methylamino)propanamide
SMILESCNC(C)C(=O)Nc1cc(CCl)cc(CBr)c1
InChIInChI=1S/C12H16BrClN2O/c1-8(15-2)12(17)16-11-4-9(6-13)3-10(5-11)7-14/h3-5,8,15H,6-7H2,1-2H3,(H,16,17)
InChIKeyISGWZRQORCLREK-UHFFFAOYSA-N
MW319.63 g/mol
LogP2.87
Rot. Bonds5

About N-[3-(bromomethyl)-5-(chloromethyl)phenyl]-2-(methylamino)propanamide

N-[3-(bromomethyl)-5-(chloromethyl)phenyl]-2-(methylamino)propanamide (PubChem CID 126497029) has the molecular formula C12H16BrClN2O and a molecular weight of 319.63 g/mol. Its IUPAC name is N-[3-(bromomethyl)-5-(chloromethyl)phenyl]-2-(methylamino)propanamide.

Molecular Properties

Compound NameN-[3-(bromomethyl)-5-(chloromethyl)phenyl]-2-(methylamino)propanamide
PubChem CID126497029
Molecular FormulaC12H16BrClN2O
Molecular Weight319.63 g/mol
Exact Mass318.01
IUPAC NameN-[3-(bromomethyl)-5-(chloromethyl)phenyl]-2-(methylamino)propanamide
SMILESCNC(C)C(=O)Nc1cc(CCl)cc(CBr)c1
InChIInChI=1S/C12H16BrClN2O/c1-8(15-2)12(17)16-11-4-9(6-13)3-10(5-11)7-14/h3-5,8,15H,6-7H2,1-2H3,(H,16,17)
InChIKeyISGWZRQORCLREK-UHFFFAOYSA-N
XLogP2.87
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.63
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(hydroxymethyl)-5-(methoxymethyl)phenyl]-2-(methylamino)propanamide
CID 126497094
N-(4-bromo-3,5-dimethylphenyl)-2-(methylamino)propanamide
CID 107574214
5-[2-(methylamino)propanoylamino]benzene-1,3-dicarboxamide
CID 55096712
2-[3-[2-(methylamino)propanoylamino]phenyl]acetic acid
CID 65350474
(2S)-2-(methylamino)-N-(3-methylphenyl)propanamide
CID 59393630
(2S)-2-(methylamino)-N-phenylpropanamide;hydrochloride
CID 70254304
N-[3-chloro-4-(sulfanylmethyl)phenyl]-2-(methylamino)propanamide
CID 176555947
2-(methylamino)-N-[4-(pyrrolidin-1-ylmethyl)phenyl]propanamide
CID 62639474
(2S)-2-(methylamino)-N-pyridin-4-ylpropanamide
CID 59361167
2-(methylamino)-N-(4-propan-2-ylphenyl)propanamide
CID 60638794
3-[4-[2-(methylamino)propanoylamino]phenyl]propanoic acid
CID 115339976
(2S)-N-(4-butylphenyl)-2-(methylamino)propanamide
CID 94434276

Frequently Asked Questions

What is the IUPAC name of N-[3-(bromomethyl)-5-(chloromethyl)phenyl]-2-(methylamino)propanamide?
The IUPAC name of N-[3-(bromomethyl)-5-(chloromethyl)phenyl]-2-(methylamino)propanamide (CID 126497029) is N-[3-(bromomethyl)-5-(chloromethyl)phenyl]-2-(methylamino)propanamide.
What is the SMILES notation for N-[3-(bromomethyl)-5-(chloromethyl)phenyl]-2-(methylamino)propanamide?
The canonical SMILES for N-[3-(bromomethyl)-5-(chloromethyl)phenyl]-2-(methylamino)propanamide is CNC(C)C(=O)Nc1cc(CCl)cc(CBr)c1.
What is the InChIKey of N-[3-(bromomethyl)-5-(chloromethyl)phenyl]-2-(methylamino)propanamide?
The InChIKey is ISGWZRQORCLREK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrClN2O/c1-8(15-2)12(17)16-11-4-9(6-13)3-10(5-11)7-14/h3-5,8,15H,6-7H2,1-2H3,(H,16,17).
What are the key properties of N-[3-(bromomethyl)-5-(chloromethyl)phenyl]-2-(methylamino)propanamide?
N-[3-(bromomethyl)-5-(chloromethyl)phenyl]-2-(methylamino)propanamide has a molecular weight of 319.63 g/mol, XLogP of 2.87, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(bromomethyl)-5-(chloromethyl)phenyl]-2-(methylamino)propanamide is sourced from PubChem (CID 126497029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).