2-amino-3-phenylpropan-1-ol;2-carbamimidoyl-1,1-dimethylguanidine

C13H24N6O — CID 176541547

IUPAC2-amino-3-phenylpropan-1-ol;2-carbamimidoyl-1,1-dimethylguanidine
SMILESNC(CO)Cc1ccccc1.[H]/N=C(\N)N=C(N)N(C)C
InChIInChI=1S/C9H13NO.C4H11N5/c10-9(7-11)6-8-4-2-1-3-5-8;1-9(2)4(7)8-3(5)6/h1-5,9,11H,6-7,10H2;1-2H3,(H5,5,6,7,8)
InChIKeyYCGVXNRGPTWARH-UHFFFAOYSA-N
MW280.38 g/mol
LogP-0.70
Rot. Bonds3

About 2-amino-3-phenylpropan-1-ol;2-carbamimidoyl-1,1-dimethylguanidine

2-amino-3-phenylpropan-1-ol;2-carbamimidoyl-1,1-dimethylguanidine (PubChem CID 176541547) has the molecular formula C13H24N6O and a molecular weight of 280.38 g/mol. Its IUPAC name is 2-amino-3-phenylpropan-1-ol;2-carbamimidoyl-1,1-dimethylguanidine.

Molecular Properties

Compound Name2-amino-3-phenylpropan-1-ol;2-carbamimidoyl-1,1-dimethylguanidine
PubChem CID176541547
Molecular FormulaC13H24N6O
Molecular Weight280.38 g/mol
Exact Mass280.20
IUPAC Name2-amino-3-phenylpropan-1-ol;2-carbamimidoyl-1,1-dimethylguanidine
SMILESNC(CO)Cc1ccccc1.[H]/N=C(\N)N=C(N)N(C)C
InChIInChI=1S/C9H13NO.C4H11N5/c10-9(7-11)6-8-4-2-1-3-5-8;1-9(2)4(7)8-3(5)6/h1-5,9,11H,6-7,10H2;1-2H3,(H5,5,6,7,8)
InChIKeyYCGVXNRGPTWARH-UHFFFAOYSA-N
XLogP-0.70
TPSA137.74 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.38
LogP ≤ 5-0.70
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 103

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-3-phenylpropan-1-ol;methanamine
CID 162684961
2-carbamimidoyl-1,1-dimethylguanidine;ethanol;hydrochloride
CID 176531718
2-carbamimidoyl-1,1-dimethylguanidine;hexanedioic acid
CID 176517740
2-amino-3-phenylpropan-1-ol;butan-1-ol
CID 174635361
3-amino-N,N-dimethyl-4-phenylbutanamide
CID 70115085
2-carbamimidoyl-1,1-dimethylguanidine;4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid
CID 176546025
(2S,3R)-3-amino-4-phenylbutane-1,2-diol
CID 11789833
(2S,3S)-3-amino-4-phenylbutane-1,2-diol;hydrochloride
CID 139714865
1-[bis(4-fluorophenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine;2-carbamimidoyl-1,1-dimethylguanidine
CID 176541468
2-carbamimidoyl-1,1-dimethylguanidine;dodecanoic acid
CID 176517010
[(2R)-2-amino-3-phenylpropyl]-methylcarbamic acid
CID 150832768
2-carbamimidoyl-1,1-bis(trideuteriomethyl)guanidine;hydrochloride
CID 176525164

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-phenylpropan-1-ol;2-carbamimidoyl-1,1-dimethylguanidine?
The IUPAC name of 2-amino-3-phenylpropan-1-ol;2-carbamimidoyl-1,1-dimethylguanidine (CID 176541547) is 2-amino-3-phenylpropan-1-ol;2-carbamimidoyl-1,1-dimethylguanidine.
What is the SMILES notation for 2-amino-3-phenylpropan-1-ol;2-carbamimidoyl-1,1-dimethylguanidine?
The canonical SMILES for 2-amino-3-phenylpropan-1-ol;2-carbamimidoyl-1,1-dimethylguanidine is NC(CO)Cc1ccccc1.[H]/N=C(\N)N=C(N)N(C)C.
What is the InChIKey of 2-amino-3-phenylpropan-1-ol;2-carbamimidoyl-1,1-dimethylguanidine?
The InChIKey is YCGVXNRGPTWARH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO.C4H11N5/c10-9(7-11)6-8-4-2-1-3-5-8;1-9(2)4(7)8-3(5)6/h1-5,9,11H,6-7,10H2;1-2H3,(H5,5,6,7,8).
What are the key properties of 2-amino-3-phenylpropan-1-ol;2-carbamimidoyl-1,1-dimethylguanidine?
2-amino-3-phenylpropan-1-ol;2-carbamimidoyl-1,1-dimethylguanidine has a molecular weight of 280.38 g/mol, XLogP of -0.70, 3 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-phenylpropan-1-ol;2-carbamimidoyl-1,1-dimethylguanidine is sourced from PubChem (CID 176541547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).