(2S)-4-phenoxybutane-1,2-diamine

C10H16N2O — CID 131851229

IUPAC(2S)-4-phenoxybutane-1,2-diamine
SMILESNC[C@@H](N)CCOc1ccccc1
InChIInChI=1S/C10H16N2O/c11-8-9(12)6-7-13-10-4-2-1-3-5-10/h1-5,9H,6-8,11-12H2/t9-/m0/s1
InChIKeyUASCEWLVWFKCAO-VIFPVBQESA-N
MW180.25 g/mol
LogP0.74
Rot. Bonds5

About (2S)-4-phenoxybutane-1,2-diamine

(2S)-4-phenoxybutane-1,2-diamine (PubChem CID 131851229) has the molecular formula C10H16N2O and a molecular weight of 180.25 g/mol. Its IUPAC name is (2S)-4-phenoxybutane-1,2-diamine.

Molecular Properties

Compound Name(2S)-4-phenoxybutane-1,2-diamine
PubChem CID131851229
Molecular FormulaC10H16N2O
Molecular Weight180.25 g/mol
Exact Mass180.13
IUPAC Name(2S)-4-phenoxybutane-1,2-diamine
SMILESNC[C@@H](N)CCOc1ccccc1
InChIInChI=1S/C10H16N2O/c11-8-9(12)6-7-13-10-4-2-1-3-5-10/h1-5,9H,6-8,11-12H2/t9-/m0/s1
InChIKeyUASCEWLVWFKCAO-VIFPVBQESA-N
XLogP0.74
TPSA61.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1,1,1-trifluoro-5-phenoxypentan-3-amine
CID 115002824
4-(3-amino-6-phenoxyhexoxy)aniline
CID 20534953
1-(3,5-difluorophenyl)-4-phenoxybutan-2-amine
CID 115601755
5-methyl-1-phenoxyoctan-3-amine
CID 55095717
2-ethoxy-4-phenoxybutan-1-amine
CID 63070117
2-nitro-4-phenoxybutan-1-amine
CID 54386279
1,5-diphenoxypentan-3-ol
CID 5314309
6-methylsulfonyl-1-phenoxyhexan-3-amine
CID 63192307
5-phenoxy-1-phenylpentan-2-amine
CID 62935761
(2R)-2-amino-7-phenoxyheptane-1-thiol
CID 87875923
2-(3-bromophenyl)-4-phenoxybutan-1-amine
CID 79442992
3,4-diamino-N-(2-phenoxyethyl)butanamide
CID 87732919

Frequently Asked Questions

What is the IUPAC name of (2S)-4-phenoxybutane-1,2-diamine?
The IUPAC name of (2S)-4-phenoxybutane-1,2-diamine (CID 131851229) is (2S)-4-phenoxybutane-1,2-diamine.
What is the SMILES notation for (2S)-4-phenoxybutane-1,2-diamine?
The canonical SMILES for (2S)-4-phenoxybutane-1,2-diamine is NC[C@@H](N)CCOc1ccccc1.
What is the InChIKey of (2S)-4-phenoxybutane-1,2-diamine?
The InChIKey is UASCEWLVWFKCAO-VIFPVBQESA-N. The full InChI is InChI=1S/C10H16N2O/c11-8-9(12)6-7-13-10-4-2-1-3-5-10/h1-5,9H,6-8,11-12H2/t9-/m0/s1.
What are the key properties of (2S)-4-phenoxybutane-1,2-diamine?
(2S)-4-phenoxybutane-1,2-diamine has a molecular weight of 180.25 g/mol, XLogP of 0.74, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-phenoxybutane-1,2-diamine is sourced from PubChem (CID 131851229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).