(E,3S)-3-amino-3-benzylhept-5-en-2-one

C14H19NO — CID 90145324

IUPAC(E,3S)-3-amino-3-benzylhept-5-en-2-one
SMILESC/C=C/C[C@](N)(Cc1ccccc1)C(C)=O
InChIInChI=1S/C14H19NO/c1-3-4-10-14(15,12(2)16)11-13-8-6-5-7-9-13/h3-9H,10-11,15H2,1-2H3/b4-3+/t14-/m0/s1
InChIKeyMRHAKFCHPKNHGC-XGACYXMMSA-N
MW217.31 g/mol
LogP2.48
Rot. Bonds5

About (E,3S)-3-amino-3-benzylhept-5-en-2-one

(E,3S)-3-amino-3-benzylhept-5-en-2-one (PubChem CID 90145324) has the molecular formula C14H19NO and a molecular weight of 217.31 g/mol. Its IUPAC name is (E,3S)-3-amino-3-benzylhept-5-en-2-one.

Molecular Properties

Compound Name(E,3S)-3-amino-3-benzylhept-5-en-2-one
PubChem CID90145324
Molecular FormulaC14H19NO
Molecular Weight217.31 g/mol
Exact Mass217.15
IUPAC Name(E,3S)-3-amino-3-benzylhept-5-en-2-one
SMILESC/C=C/C[C@](N)(Cc1ccccc1)C(C)=O
InChIInChI=1S/C14H19NO/c1-3-4-10-14(15,12(2)16)11-13-8-6-5-7-9-13/h3-9H,10-11,15H2,1-2H3/b4-3+/t14-/m0/s1
InChIKeyMRHAKFCHPKNHGC-XGACYXMMSA-N
XLogP2.48
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.31
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-amino-2-benzylpent-4-enamide
CID 135080853
(2S)-2-benzyl-2-(methoxycarbonylamino)hex-4-enoic acid
CID 67916313
(3S)-3-amino-3-benzylhex-5-yn-2-one;(2S)-2-amino-2-benzylpent-4-ynoic acid
CID 158740028
methyl 2-amino-2-benzyl-3-phenylpropanoate
CID 10825855
(2R)-2-amino-2-benzyl-4-methylpentanamide
CID 66678418
3-amino-3-benzylheptan-4-one;hydrochloride
CID 174586501
(2R)-2-amino-2-(aminomethyl)-3-phenylpropanoic acid
CID 91046027
2-amino-2-benzylpentanoic acid
CID 24974249
2-amino-2-benzylhexanamide
CID 174812463
3,3-dibromo-4-phenylbutan-2-one
CID 20690158
3-benzyl-3-prop-2-enylpentane-2,4-dione
CID 154723587
(2R)-2-amino-2-methyl-3-phenylpropanoic acid
CID 7023409

Frequently Asked Questions

What is the IUPAC name of (E,3S)-3-amino-3-benzylhept-5-en-2-one?
The IUPAC name of (E,3S)-3-amino-3-benzylhept-5-en-2-one (CID 90145324) is (E,3S)-3-amino-3-benzylhept-5-en-2-one.
What is the SMILES notation for (E,3S)-3-amino-3-benzylhept-5-en-2-one?
The canonical SMILES for (E,3S)-3-amino-3-benzylhept-5-en-2-one is C/C=C/C[C@](N)(Cc1ccccc1)C(C)=O.
What is the InChIKey of (E,3S)-3-amino-3-benzylhept-5-en-2-one?
The InChIKey is MRHAKFCHPKNHGC-XGACYXMMSA-N. The full InChI is InChI=1S/C14H19NO/c1-3-4-10-14(15,12(2)16)11-13-8-6-5-7-9-13/h3-9H,10-11,15H2,1-2H3/b4-3+/t14-/m0/s1.
What are the key properties of (E,3S)-3-amino-3-benzylhept-5-en-2-one?
(E,3S)-3-amino-3-benzylhept-5-en-2-one has a molecular weight of 217.31 g/mol, XLogP of 2.48, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3S)-3-amino-3-benzylhept-5-en-2-one is sourced from PubChem (CID 90145324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).