2-amino-N-[(1R)-1-(3-bromophenyl)ethyl]-2-propan-2-yliminoacetamide

C13H18BrN3O — CID 155176944

IUPAC2-amino-N-[(1R)-1-(3-bromophenyl)ethyl]-2-propan-2-yliminoacetamide
SMILESCC(C)/N=C(\N)C(=O)N[C@H](C)c1cccc(Br)c1
InChIInChI=1S/C13H18BrN3O/c1-8(2)16-12(15)13(18)17-9(3)10-5-4-6-11(14)7-10/h4-9H,1-3H3,(H2,15,16)(H,17,18)/t9-/m1/s1
InChIKeyPINUVZGBVIXVNM-SECBINFHSA-N
MW312.21 g/mol
LogP2.39
Rot. Bonds3

About 2-amino-N-[(1R)-1-(3-bromophenyl)ethyl]-2-propan-2-yliminoacetamide

2-amino-N-[(1R)-1-(3-bromophenyl)ethyl]-2-propan-2-yliminoacetamide (PubChem CID 155176944) has the molecular formula C13H18BrN3O and a molecular weight of 312.21 g/mol. Its IUPAC name is 2-amino-N-[(1R)-1-(3-bromophenyl)ethyl]-2-propan-2-yliminoacetamide.

Molecular Properties

Compound Name2-amino-N-[(1R)-1-(3-bromophenyl)ethyl]-2-propan-2-yliminoacetamide
PubChem CID155176944
Molecular FormulaC13H18BrN3O
Molecular Weight312.21 g/mol
Exact Mass311.06
IUPAC Name2-amino-N-[(1R)-1-(3-bromophenyl)ethyl]-2-propan-2-yliminoacetamide
SMILESCC(C)/N=C(\N)C(=O)N[C@H](C)c1cccc(Br)c1
InChIInChI=1S/C13H18BrN3O/c1-8(2)16-12(15)13(18)17-9(3)10-5-4-6-11(14)7-10/h4-9H,1-3H3,(H2,15,16)(H,17,18)/t9-/m1/s1
InChIKeyPINUVZGBVIXVNM-SECBINFHSA-N
XLogP2.39
TPSA67.48 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.21
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-amino-N-(1-phenylethyl)-2-propan-2-yliminoacetamide
CID 155073591
N-[1-(3-bromophenyl)ethyl]-2-methylpropanamide
CID 55029103
N-[1-(3-bromophenyl)ethyl]-1-[(Z)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide
CID 80597244
2-amino-N-[1-(3-bromophenyl)ethyl]propanamide;hydrochloride
CID 119285491
(2S)-2-amino-N-[(1R)-1-(3-bromophenyl)ethyl]-2-phenylacetamide
CID 104898206
N-[1-(3-bromophenyl)ethyl]-2-hydroxy-2-methylpropanamide
CID 104936569
2-amino-N-[1-(3-bromophenyl)ethyl]benzamide
CID 61021681
(2S)-2-amino-N-[1-(3-bromophenyl)ethyl]butanamide
CID 79025388
(2S)-2-acetamido-N-[(1R)-1-(3-bromophenyl)ethyl]propanamide
CID 94823421
N-[(1R)-1-(3-bromophenyl)ethyl]-2-(propan-2-ylamino)acetamide
CID 81376466
N-[1-(3-bromophenyl)ethyl]-2-(propan-2-ylamino)acetamide
CID 60842363
3-amino-N-[1-(3-bromophenyl)ethyl]-3-methylbutanamide
CID 64686188

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(1R)-1-(3-bromophenyl)ethyl]-2-propan-2-yliminoacetamide?
The IUPAC name of 2-amino-N-[(1R)-1-(3-bromophenyl)ethyl]-2-propan-2-yliminoacetamide (CID 155176944) is 2-amino-N-[(1R)-1-(3-bromophenyl)ethyl]-2-propan-2-yliminoacetamide.
What is the SMILES notation for 2-amino-N-[(1R)-1-(3-bromophenyl)ethyl]-2-propan-2-yliminoacetamide?
The canonical SMILES for 2-amino-N-[(1R)-1-(3-bromophenyl)ethyl]-2-propan-2-yliminoacetamide is CC(C)/N=C(\N)C(=O)N[C@H](C)c1cccc(Br)c1.
What is the InChIKey of 2-amino-N-[(1R)-1-(3-bromophenyl)ethyl]-2-propan-2-yliminoacetamide?
The InChIKey is PINUVZGBVIXVNM-SECBINFHSA-N. The full InChI is InChI=1S/C13H18BrN3O/c1-8(2)16-12(15)13(18)17-9(3)10-5-4-6-11(14)7-10/h4-9H,1-3H3,(H2,15,16)(H,17,18)/t9-/m1/s1.
What are the key properties of 2-amino-N-[(1R)-1-(3-bromophenyl)ethyl]-2-propan-2-yliminoacetamide?
2-amino-N-[(1R)-1-(3-bromophenyl)ethyl]-2-propan-2-yliminoacetamide has a molecular weight of 312.21 g/mol, XLogP of 2.39, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[(1R)-1-(3-bromophenyl)ethyl]-2-propan-2-yliminoacetamide is sourced from PubChem (CID 155176944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).