(4S)-4-amino-4-(4-aminonaphthalen-1-yl)butan-2-one

C14H16N2O — CID 67865803

IUPAC(4S)-4-amino-4-(4-aminonaphthalen-1-yl)butan-2-one
SMILESCC(=O)C[C@H](N)c1ccc(N)c2ccccc12
InChIInChI=1S/C14H16N2O/c1-9(17)8-14(16)12-6-7-13(15)11-5-3-2-4-10(11)12/h2-7,14H,8,15-16H2,1H3/t14-/m0/s1
InChIKeyDESGGWQDRYAUGW-AWEZNQCLSA-N
MW228.30 g/mol
LogP2.40
Rot. Bonds3

About (4S)-4-amino-4-(4-aminonaphthalen-1-yl)butan-2-one

(4S)-4-amino-4-(4-aminonaphthalen-1-yl)butan-2-one (PubChem CID 67865803) has the molecular formula C14H16N2O and a molecular weight of 228.30 g/mol. Its IUPAC name is (4S)-4-amino-4-(4-aminonaphthalen-1-yl)butan-2-one.

Molecular Properties

Compound Name(4S)-4-amino-4-(4-aminonaphthalen-1-yl)butan-2-one
PubChem CID67865803
Molecular FormulaC14H16N2O
Molecular Weight228.30 g/mol
Exact Mass228.13
IUPAC Name(4S)-4-amino-4-(4-aminonaphthalen-1-yl)butan-2-one
SMILESCC(=O)C[C@H](N)c1ccc(N)c2ccccc12
InChIInChI=1S/C14H16N2O/c1-9(17)8-14(16)12-6-7-13(15)11-5-3-2-4-10(11)12/h2-7,14H,8,15-16H2,1H3/t14-/m0/s1
InChIKeyDESGGWQDRYAUGW-AWEZNQCLSA-N
XLogP2.40
TPSA69.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.30
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-amino-4-(1-benzofuran-3-yl)butan-2-one
CID 116940622
4-amino-4-(2-chlorophenyl)butan-2-one
CID 134204644
ethyl (3S)-3-amino-3-(4-methylnaphthalen-1-yl)propanoate
CID 171228563
ethyl 3-amino-3-(4-methoxynaphthalen-1-yl)propanoate;hydrochloride
CID 2945823
methyl 3-amino-3-(4-methoxynaphthalen-1-yl)propanoate;hydrochloride
CID 2945069
methyl (3S)-3-amino-3-(4-methoxynaphthalen-1-yl)propanoate;hydrochloride
CID 171245129
methyl (3S)-3-amino-3-(4-methylnaphthalen-1-yl)propanoate
CID 171242625
4-butan-2-ylnaphthalen-1-amine
CID 142179577
3-amino-3-(4-fluoronaphthalen-1-yl)propanoic acid;hydrochloride
CID 91844833
4-amino-4-(2,4-dimethoxyphenyl)butan-2-one
CID 116940526
(3S)-3-amino-3-(2,3,4-trimethoxyphenyl)propanamide
CID 29059945
(1R)-1-(4-methylnaphthalen-1-yl)propan-1-amine
CID 78961015

Frequently Asked Questions

What is the IUPAC name of (4S)-4-amino-4-(4-aminonaphthalen-1-yl)butan-2-one?
The IUPAC name of (4S)-4-amino-4-(4-aminonaphthalen-1-yl)butan-2-one (CID 67865803) is (4S)-4-amino-4-(4-aminonaphthalen-1-yl)butan-2-one.
What is the SMILES notation for (4S)-4-amino-4-(4-aminonaphthalen-1-yl)butan-2-one?
The canonical SMILES for (4S)-4-amino-4-(4-aminonaphthalen-1-yl)butan-2-one is CC(=O)C[C@H](N)c1ccc(N)c2ccccc12.
What is the InChIKey of (4S)-4-amino-4-(4-aminonaphthalen-1-yl)butan-2-one?
The InChIKey is DESGGWQDRYAUGW-AWEZNQCLSA-N. The full InChI is InChI=1S/C14H16N2O/c1-9(17)8-14(16)12-6-7-13(15)11-5-3-2-4-10(11)12/h2-7,14H,8,15-16H2,1H3/t14-/m0/s1.
What are the key properties of (4S)-4-amino-4-(4-aminonaphthalen-1-yl)butan-2-one?
(4S)-4-amino-4-(4-aminonaphthalen-1-yl)butan-2-one has a molecular weight of 228.30 g/mol, XLogP of 2.40, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-amino-4-(4-aminonaphthalen-1-yl)butan-2-one is sourced from PubChem (CID 67865803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).