(4S)-4-amino-7-phenylmethoxyheptan-3-one;ethene;formaldehyde;molecular hydrogen;propan-1-amine

C20H40N2O3 — CID 166485679

IUPAC(4S)-4-amino-7-phenylmethoxyheptan-3-one;ethene;formaldehyde;molecular hydrogen;propan-1-amine
SMILESC=C.C=O.CCC(=O)[C@@H](N)CCCOCc1ccccc1.CCCN.[H][H].[H][H]
InChIInChI=1S/C14H21NO2.C3H9N.C2H4.CH2O.2H2/c1-2-14(16)13(15)9-6-10-17-11-12-7-4-3-5-8-12;1-2-3-4;2*1-2;;/h3-5,7-8,13H,2,6,9-11,15H2,1H3;2-4H2,1H3;1-2H2;1H2;2*1H/t13-;;;;;/m0...../s1
InChIKeySXYQFCJPMWNZGA-VFZNITTPSA-N
MW356.55 g/mol
LogP3.75
Rot. Bonds9

About (4S)-4-amino-7-phenylmethoxyheptan-3-one;ethene;formaldehyde;molecular hydrogen;propan-1-amine

(4S)-4-amino-7-phenylmethoxyheptan-3-one;ethene;formaldehyde;molecular hydrogen;propan-1-amine (PubChem CID 166485679) has the molecular formula C20H40N2O3 and a molecular weight of 356.55 g/mol. Its IUPAC name is (4S)-4-amino-7-phenylmethoxyheptan-3-one;ethene;formaldehyde;molecular hydrogen;propan-1-amine.

Molecular Properties

Compound Name(4S)-4-amino-7-phenylmethoxyheptan-3-one;ethene;formaldehyde;molecular hydrogen;propan-1-amine
PubChem CID166485679
Molecular FormulaC20H40N2O3
Molecular Weight356.55 g/mol
Exact Mass356.30
IUPAC Name(4S)-4-amino-7-phenylmethoxyheptan-3-one;ethene;formaldehyde;molecular hydrogen;propan-1-amine
SMILESC=C.C=O.CCC(=O)[C@@H](N)CCCOCc1ccccc1.CCCN.[H][H].[H][H]
InChIInChI=1S/C14H21NO2.C3H9N.C2H4.CH2O.2H2/c1-2-14(16)13(15)9-6-10-17-11-12-7-4-3-5-8-12;1-2-3-4;2*1-2;;/h3-5,7-8,13H,2,6,9-11,15H2,1H3;2-4H2,1H3;1-2H2;1H2;2*1H/t13-;;;;;/m0...../s1
InChIKeySXYQFCJPMWNZGA-VFZNITTPSA-N
XLogP3.75
TPSA95.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.55
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-amino-6-phenylmethoxyhexanoic acid;2,4-diaminobutanoic acid;ethane
CID 145152386
ethyl 2-hydroxy-6-phenylmethoxyhexanoate
CID 141379360
acetic acid;butoxymethylbenzene
CID 139463153
dimethyl 2-(3-phenylmethoxypropyl)propanedioate
CID 170992106
formaldehyde;octoxymethylbenzene;tungsten
CID 173433681
(2R)-2-amino-4-phenylmethoxybutanoic acid
CID 51340689
3-methyl-6-phenylmethoxyhexan-2-one
CID 15686946
3-methyl-6-phenylmethoxyhexan-2-amine
CID 130588586
1-phenyl-4-phenylmethoxybutan-1-ol
CID 101407523
butoxymethylbenzene;phenylmethanamine
CID 142079106
(2S)-3,3-dimethyl-2-(3-phenylmethoxypropyl)pent-4-enoic acid
CID 101237570
ethyl 4-[(2S)-2-amino-4-phenylmethoxybutanoyl]piperazine-1-carboxylate
CID 66856329

Frequently Asked Questions

What is the IUPAC name of (4S)-4-amino-7-phenylmethoxyheptan-3-one;ethene;formaldehyde;molecular hydrogen;propan-1-amine?
The IUPAC name of (4S)-4-amino-7-phenylmethoxyheptan-3-one;ethene;formaldehyde;molecular hydrogen;propan-1-amine (CID 166485679) is (4S)-4-amino-7-phenylmethoxyheptan-3-one;ethene;formaldehyde;molecular hydrogen;propan-1-amine.
What is the SMILES notation for (4S)-4-amino-7-phenylmethoxyheptan-3-one;ethene;formaldehyde;molecular hydrogen;propan-1-amine?
The canonical SMILES for (4S)-4-amino-7-phenylmethoxyheptan-3-one;ethene;formaldehyde;molecular hydrogen;propan-1-amine is C=C.C=O.CCC(=O)[C@@H](N)CCCOCc1ccccc1.CCCN.[H][H].[H][H].
What is the InChIKey of (4S)-4-amino-7-phenylmethoxyheptan-3-one;ethene;formaldehyde;molecular hydrogen;propan-1-amine?
The InChIKey is SXYQFCJPMWNZGA-VFZNITTPSA-N. The full InChI is InChI=1S/C14H21NO2.C3H9N.C2H4.CH2O.2H2/c1-2-14(16)13(15)9-6-10-17-11-12-7-4-3-5-8-12;1-2-3-4;2*1-2;;/h3-5,7-8,13H,2,6,9-11,15H2,1H3;2-4H2,1H3;1-2H2;1H2;2*1H/t13-;;;;;/m0...../s1.
What are the key properties of (4S)-4-amino-7-phenylmethoxyheptan-3-one;ethene;formaldehyde;molecular hydrogen;propan-1-amine?
(4S)-4-amino-7-phenylmethoxyheptan-3-one;ethene;formaldehyde;molecular hydrogen;propan-1-amine has a molecular weight of 356.55 g/mol, XLogP of 3.75, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-amino-7-phenylmethoxyheptan-3-one;ethene;formaldehyde;molecular hydrogen;propan-1-amine is sourced from PubChem (CID 166485679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).