3-amino-N-[(1R)-1-(4-bromophenyl)ethyl]-3-iminopropanamide

C11H14BrN3O — CID 99990591

IUPAC3-amino-N-[(1R)-1-(4-bromophenyl)ethyl]-3-iminopropanamide
SMILES[H]/N=C(\N)CC(=O)N[C@H](C)c1ccc(Br)cc1
InChIInChI=1S/C11H14BrN3O/c1-7(15-11(16)6-10(13)14)8-2-4-9(12)5-3-8/h2-5,7H,6H2,1H3,(H3,13,14)(H,15,16)/t7-/m1/s1
InChIKeyXOIDFGCERKJGDQ-SSDOTTSWSA-N
MW284.16 g/mol
LogP1.95
Rot. Bonds4

About 3-amino-N-[(1R)-1-(4-bromophenyl)ethyl]-3-iminopropanamide

3-amino-N-[(1R)-1-(4-bromophenyl)ethyl]-3-iminopropanamide (PubChem CID 99990591) has the molecular formula C11H14BrN3O and a molecular weight of 284.16 g/mol. Its IUPAC name is 3-amino-N-[(1R)-1-(4-bromophenyl)ethyl]-3-iminopropanamide.

Molecular Properties

Compound Name3-amino-N-[(1R)-1-(4-bromophenyl)ethyl]-3-iminopropanamide
PubChem CID99990591
Molecular FormulaC11H14BrN3O
Molecular Weight284.16 g/mol
Exact Mass283.03
IUPAC Name3-amino-N-[(1R)-1-(4-bromophenyl)ethyl]-3-iminopropanamide
SMILES[H]/N=C(\N)CC(=O)N[C@H](C)c1ccc(Br)cc1
InChIInChI=1S/C11H14BrN3O/c1-7(15-11(16)6-10(13)14)8-2-4-9(12)5-3-8/h2-5,7H,6H2,1H3,(H3,13,14)(H,15,16)/t7-/m1/s1
InChIKeyXOIDFGCERKJGDQ-SSDOTTSWSA-N
XLogP1.95
TPSA78.97 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.16
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-amino-N-[(1R)-1-(4-bromophenyl)ethyl]-3-iminopropanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[1-(4-bromophenyl)ethylamino]-3-oxopropanoic acid
CID 62232239
ethyl 3-[1-(4-bromophenyl)ethylamino]-3-oxopropanoate
CID 68866417
4-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-methylidene-4-oxobutanoic acid
CID 166098925
3-amino-N-[(1R)-1-(4-bromophenyl)ethyl]-3-methylbutanamide
CID 81359098
3-amino-N-[(1S)-1-(4-bromophenyl)ethyl]-3-methylbutanamide
CID 81359028
N-[(1R)-1-(4-bromophenyl)ethyl]-3-chloropropanamide
CID 81359144
6-amino-N-[(1R)-1-(4-bromophenyl)ethyl]hexanamide
CID 81359837
N-[(1R)-1-(4-bromophenyl)ethyl]-2-ethoxyacetamide
CID 81359041
N-[1-(4-bromophenyl)ethyl]-2-(butan-2-ylamino)acetamide
CID 60646828
N-[(1R)-1-(4-bromophenyl)ethyl]-2-(butan-2-ylamino)acetamide
CID 81359750
N-[(1R)-1-(4-bromophenyl)ethyl]-2-(1,3,3-trichlorocyclobutyl)acetamide
CID 139910092
2-(2-aminophenyl)-N-[1-(4-bromophenyl)ethyl]acetamide
CID 61118326

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[(1R)-1-(4-bromophenyl)ethyl]-3-iminopropanamide?
The IUPAC name of 3-amino-N-[(1R)-1-(4-bromophenyl)ethyl]-3-iminopropanamide (CID 99990591) is 3-amino-N-[(1R)-1-(4-bromophenyl)ethyl]-3-iminopropanamide.
What is the SMILES notation for 3-amino-N-[(1R)-1-(4-bromophenyl)ethyl]-3-iminopropanamide?
The canonical SMILES for 3-amino-N-[(1R)-1-(4-bromophenyl)ethyl]-3-iminopropanamide is [H]/N=C(\N)CC(=O)N[C@H](C)c1ccc(Br)cc1.
What is the InChIKey of 3-amino-N-[(1R)-1-(4-bromophenyl)ethyl]-3-iminopropanamide?
The InChIKey is XOIDFGCERKJGDQ-SSDOTTSWSA-N. The full InChI is InChI=1S/C11H14BrN3O/c1-7(15-11(16)6-10(13)14)8-2-4-9(12)5-3-8/h2-5,7H,6H2,1H3,(H3,13,14)(H,15,16)/t7-/m1/s1.
What are the key properties of 3-amino-N-[(1R)-1-(4-bromophenyl)ethyl]-3-iminopropanamide?
3-amino-N-[(1R)-1-(4-bromophenyl)ethyl]-3-iminopropanamide has a molecular weight of 284.16 g/mol, XLogP of 1.95, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[(1R)-1-(4-bromophenyl)ethyl]-3-iminopropanamide is sourced from PubChem (CID 99990591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).