(1S,2R)-2-amino-1-(3-aminophenyl)butan-1-ol

C10H16N2O — CID 131093419

IUPAC(1S,2R)-2-amino-1-(3-aminophenyl)butan-1-ol
SMILESCC[C@@H](N)[C@@H](O)c1cccc(N)c1
InChIInChI=1S/C10H16N2O/c1-2-9(12)10(13)7-4-3-5-8(11)6-7/h3-6,9-10,13H,2,11-12H2,1H3/t9-,10+/m1/s1
InChIKeyVPBVDKDRURPUQA-ZJUUUORDSA-N
MW180.25 g/mol
LogP1.04
Rot. Bonds3

About (1S,2R)-2-amino-1-(3-aminophenyl)butan-1-ol

(1S,2R)-2-amino-1-(3-aminophenyl)butan-1-ol (PubChem CID 131093419) has the molecular formula C10H16N2O and a molecular weight of 180.25 g/mol. Its IUPAC name is (1S,2R)-2-amino-1-(3-aminophenyl)butan-1-ol.

Molecular Properties

Compound Name(1S,2R)-2-amino-1-(3-aminophenyl)butan-1-ol
PubChem CID131093419
Molecular FormulaC10H16N2O
Molecular Weight180.25 g/mol
Exact Mass180.13
IUPAC Name(1S,2R)-2-amino-1-(3-aminophenyl)butan-1-ol
SMILESCC[C@@H](N)[C@@H](O)c1cccc(N)c1
InChIInChI=1S/C10H16N2O/c1-2-9(12)10(13)7-4-3-5-8(11)6-7/h3-6,9-10,13H,2,11-12H2,1H3/t9-,10+/m1/s1
InChIKeyVPBVDKDRURPUQA-ZJUUUORDSA-N
XLogP1.04
TPSA72.27 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 51.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-amino-1-[3-(difluoromethyl)phenyl]butan-1-ol
CID 115527154
2-amino-1-(3-bromophenyl)butan-1-ol
CID 43566135
(1S,2S)-2-amino-1-phenylbutan-1-ol
CID 36689126
(1S,2S)-2-amino-1-(3-amino-4-fluorophenyl)butan-1-ol
CID 131049371
5-(2-amino-1-hydroxybutyl)-2-fluorophenol
CID 123621171
2-amino-1-(4-propan-2-ylphenyl)butan-1-ol
CID 43566119
(2S)-2-amino-2-(3-aminophenyl)ethanol
CID 66513825
1-(3-aminophenyl)-2-methylbut-3-en-1-ol
CID 142652778
(1R,2R)-2-amino-1-(2-chloro-4-pyridinyl)butan-1-ol
CID 131060387
2-amino-1-(4-bromo-3-fluorophenyl)butan-1-ol
CID 81436992
4-(3-aminophenyl)-3,4-dihydroxybutanamide
CID 171898668
3-(1-amino-2-methylsulfonylbutyl)aniline
CID 102551020

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-2-amino-1-(3-aminophenyl)butan-1-ol?
The IUPAC name of (1S,2R)-2-amino-1-(3-aminophenyl)butan-1-ol (CID 131093419) is (1S,2R)-2-amino-1-(3-aminophenyl)butan-1-ol.
What is the SMILES notation for (1S,2R)-2-amino-1-(3-aminophenyl)butan-1-ol?
The canonical SMILES for (1S,2R)-2-amino-1-(3-aminophenyl)butan-1-ol is CC[C@@H](N)[C@@H](O)c1cccc(N)c1.
What is the InChIKey of (1S,2R)-2-amino-1-(3-aminophenyl)butan-1-ol?
The InChIKey is VPBVDKDRURPUQA-ZJUUUORDSA-N. The full InChI is InChI=1S/C10H16N2O/c1-2-9(12)10(13)7-4-3-5-8(11)6-7/h3-6,9-10,13H,2,11-12H2,1H3/t9-,10+/m1/s1.
What are the key properties of (1S,2R)-2-amino-1-(3-aminophenyl)butan-1-ol?
(1S,2R)-2-amino-1-(3-aminophenyl)butan-1-ol has a molecular weight of 180.25 g/mol, XLogP of 1.04, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-2-amino-1-(3-aminophenyl)butan-1-ol is sourced from PubChem (CID 131093419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).