3-amino-N-[(1S)-1-(3-bromophenyl)ethyl]-2,2-dimethylpropanamide

C13H19BrN2O — CID 115426897

IUPAC3-amino-N-[(1S)-1-(3-bromophenyl)ethyl]-2,2-dimethylpropanamide
SMILESC[C@H](NC(=O)C(C)(C)CN)c1cccc(Br)c1
InChIInChI=1S/C13H19BrN2O/c1-9(10-5-4-6-11(14)7-10)16-12(17)13(2,3)8-15/h4-7,9H,8,15H2,1-3H3,(H,16,17)/t9-/m0/s1
InChIKeyMPKDPGJZNIUMQP-VIFPVBQESA-N
MW299.21 g/mol
LogP2.61
Rot. Bonds4

About 3-amino-N-[(1S)-1-(3-bromophenyl)ethyl]-2,2-dimethylpropanamide

3-amino-N-[(1S)-1-(3-bromophenyl)ethyl]-2,2-dimethylpropanamide (PubChem CID 115426897) has the molecular formula C13H19BrN2O and a molecular weight of 299.21 g/mol. Its IUPAC name is 3-amino-N-[(1S)-1-(3-bromophenyl)ethyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound Name3-amino-N-[(1S)-1-(3-bromophenyl)ethyl]-2,2-dimethylpropanamide
PubChem CID115426897
Molecular FormulaC13H19BrN2O
Molecular Weight299.21 g/mol
Exact Mass298.07
IUPAC Name3-amino-N-[(1S)-1-(3-bromophenyl)ethyl]-2,2-dimethylpropanamide
SMILESC[C@H](NC(=O)C(C)(C)CN)c1cccc(Br)c1
InChIInChI=1S/C13H19BrN2O/c1-9(10-5-4-6-11(14)7-10)16-12(17)13(2,3)8-15/h4-7,9H,8,15H2,1-3H3,(H,16,17)/t9-/m0/s1
InChIKeyMPKDPGJZNIUMQP-VIFPVBQESA-N
XLogP2.61
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.21
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-[1-(3-bromophenyl)ethyl]-2-hydroxy-2-methylpropanamide
CID 104936569
3-amino-2,2-dimethyl-N-[(1S)-1-phenylethyl]propanamide
CID 115426736
3-amino-N-[1-(3-chlorophenyl)ethyl]-2,2-dimethylpropanamide;hydrochloride
CID 119685342
2-amino-N-[(1S)-1-(3-bromophenyl)ethyl]-3,3,3-trifluoro-2-methylpropanamide
CID 81376845
3-amino-N-[1-(3-bromophenyl)ethyl]-3-methylbutanamide
CID 64686188
2-amino-N-[(1S)-1-(3-bromophenyl)ethyl]-2-cyclopropylpropanamide
CID 81376410
3-amino-N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2,2-dimethylpropanamide
CID 81489289
2-(aminomethyl)-N-[(1R)-1-(3-bromophenyl)ethyl]-4-methylpentanamide
CID 81376331
3-(3-bromophenyl)sulfanyl-2,2-dimethyl-N-[(1R)-1-phenylethyl]propanamide
CID 134120038
N-[1-(3-bromophenyl)ethyl]-2-methylpropanamide
CID 55029103
5-amino-N-[(1R)-1-(3-bromophenyl)ethyl]pentanamide
CID 81376172
1-(aminomethyl)-N-[(1R)-1-(3-bromophenyl)ethyl]cyclopropane-1-carboxamide
CID 115453559

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[(1S)-1-(3-bromophenyl)ethyl]-2,2-dimethylpropanamide?
The IUPAC name of 3-amino-N-[(1S)-1-(3-bromophenyl)ethyl]-2,2-dimethylpropanamide (CID 115426897) is 3-amino-N-[(1S)-1-(3-bromophenyl)ethyl]-2,2-dimethylpropanamide.
What is the SMILES notation for 3-amino-N-[(1S)-1-(3-bromophenyl)ethyl]-2,2-dimethylpropanamide?
The canonical SMILES for 3-amino-N-[(1S)-1-(3-bromophenyl)ethyl]-2,2-dimethylpropanamide is C[C@H](NC(=O)C(C)(C)CN)c1cccc(Br)c1.
What is the InChIKey of 3-amino-N-[(1S)-1-(3-bromophenyl)ethyl]-2,2-dimethylpropanamide?
The InChIKey is MPKDPGJZNIUMQP-VIFPVBQESA-N. The full InChI is InChI=1S/C13H19BrN2O/c1-9(10-5-4-6-11(14)7-10)16-12(17)13(2,3)8-15/h4-7,9H,8,15H2,1-3H3,(H,16,17)/t9-/m0/s1.
What are the key properties of 3-amino-N-[(1S)-1-(3-bromophenyl)ethyl]-2,2-dimethylpropanamide?
3-amino-N-[(1S)-1-(3-bromophenyl)ethyl]-2,2-dimethylpropanamide has a molecular weight of 299.21 g/mol, XLogP of 2.61, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[(1S)-1-(3-bromophenyl)ethyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 115426897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).