(2R)-2,6-diaminohexanoic acid;2,4-dichlorobenzaldehyde;hydron;(2-methoxyphenyl)methanamine

C21H30Cl2N3O4+ — CID 173276678

IUPAC(2R)-2,6-diaminohexanoic acid;2,4-dichlorobenzaldehyde;hydron;(2-methoxyphenyl)methanamine
SMILESCOc1ccccc1CN.NCCCC[C@@H](N)C(=O)O.O=Cc1ccc(Cl)cc1Cl.[H+]
InChIInChI=1S/C8H11NO.C7H4Cl2O.C6H14N2O2/c1-10-8-5-3-2-4-7(8)6-9;8-6-2-1-5(4-10)7(9)3-6;7-4-2-1-3-5(8)6(9)10/h2-5H,6,9H2,1H3;1-4H;5H,1-4,7-8H2,(H,9,10)/p+1/t;;5-/m..1/s1
InChIKeyYWPZDCDVLOYTBI-XHYJPTDKSA-O
MW459.39 g/mol
LogP3.60
Rot. Bonds8

About (2R)-2,6-diaminohexanoic acid;2,4-dichlorobenzaldehyde;hydron;(2-methoxyphenyl)methanamine

(2R)-2,6-diaminohexanoic acid;2,4-dichlorobenzaldehyde;hydron;(2-methoxyphenyl)methanamine (PubChem CID 173276678) has the molecular formula C21H30Cl2N3O4+ and a molecular weight of 459.39 g/mol. Its IUPAC name is (2R)-2,6-diaminohexanoic acid;2,4-dichlorobenzaldehyde;hydron;(2-methoxyphenyl)methanamine.

Molecular Properties

Compound Name(2R)-2,6-diaminohexanoic acid;2,4-dichlorobenzaldehyde;hydron;(2-methoxyphenyl)methanamine
PubChem CID173276678
Molecular FormulaC21H30Cl2N3O4+
Molecular Weight459.39 g/mol
Exact Mass458.16
IUPAC Name(2R)-2,6-diaminohexanoic acid;2,4-dichlorobenzaldehyde;hydron;(2-methoxyphenyl)methanamine
SMILESCOc1ccccc1CN.NCCCC[C@@H](N)C(=O)O.O=Cc1ccc(Cl)cc1Cl.[H+]
InChIInChI=1S/C8H11NO.C7H4Cl2O.C6H14N2O2/c1-10-8-5-3-2-4-7(8)6-9;8-6-2-1-5(4-10)7(9)3-6;7-4-2-1-3-5(8)6(9)10/h2-5H,6,9H2,1H3;1-4H;5H,1-4,7-8H2,(H,9,10)/p+1/t;;5-/m..1/s1
InChIKeyYWPZDCDVLOYTBI-XHYJPTDKSA-O
XLogP3.60
TPSA141.66 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.39
LogP ≤ 53.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

cyclohexanamine;(2S)-2,6-diaminohexanoic acid;2,4-dichlorobenzaldehyde;hydron
CID 173276689
2-aminoacetic acid;(2S)-2,6-diaminohexanoic acid;N-(4-formylphenyl)acetamide;(2-methoxyphenyl)methanamine
CID 173277145
2-aminoethyl(trimethyl)azanium;(2S)-2,6-diaminohexanoate;2,4-dichlorobenzaldehyde
CID 172793397
2-aminoacetic acid;(2S)-2,4-diaminobutanoic acid;N-(4-formylphenyl)acetamide;(2-methoxyphenyl)methanamine
CID 173276955
(2S)-2,6-diaminohexanoic acid;[2-(2-methylpropyl)phenyl] propanoate
CID 70561676
(Z)-3-(2,4-dichlorophenyl)-2-(2-methoxyphenyl)prop-2-enoic acid
CID 83954743
2-amino-3-[(5-chloro-2-methoxyphenyl)methylamino]propanoic acid
CID 115240654
(2R)-2-amino-3-(4-chloro-2-methoxyphenyl)propanoic acid
CID 96802774
(E)-3-(2,4-dichlorophenyl)-N-[(2-methoxyphenyl)methyl]-N-methylprop-2-enamide
CID 26268812
acetaldehyde;(2S)-2,6-diaminohexanoic acid
CID 87191323
1-(5-chloro-2-methoxyphenyl)-3-(2-methoxyphenyl)propan-2-one
CID 62620437
tris((2S)-2,6-diaminohexanoic acid);iron
CID 153408479

Frequently Asked Questions

What is the IUPAC name of (2R)-2,6-diaminohexanoic acid;2,4-dichlorobenzaldehyde;hydron;(2-methoxyphenyl)methanamine?
The IUPAC name of (2R)-2,6-diaminohexanoic acid;2,4-dichlorobenzaldehyde;hydron;(2-methoxyphenyl)methanamine (CID 173276678) is (2R)-2,6-diaminohexanoic acid;2,4-dichlorobenzaldehyde;hydron;(2-methoxyphenyl)methanamine.
What is the SMILES notation for (2R)-2,6-diaminohexanoic acid;2,4-dichlorobenzaldehyde;hydron;(2-methoxyphenyl)methanamine?
The canonical SMILES for (2R)-2,6-diaminohexanoic acid;2,4-dichlorobenzaldehyde;hydron;(2-methoxyphenyl)methanamine is COc1ccccc1CN.NCCCC[C@@H](N)C(=O)O.O=Cc1ccc(Cl)cc1Cl.[H+].
What is the InChIKey of (2R)-2,6-diaminohexanoic acid;2,4-dichlorobenzaldehyde;hydron;(2-methoxyphenyl)methanamine?
The InChIKey is YWPZDCDVLOYTBI-XHYJPTDKSA-O. The full InChI is InChI=1S/C8H11NO.C7H4Cl2O.C6H14N2O2/c1-10-8-5-3-2-4-7(8)6-9;8-6-2-1-5(4-10)7(9)3-6;7-4-2-1-3-5(8)6(9)10/h2-5H,6,9H2,1H3;1-4H;5H,1-4,7-8H2,(H,9,10)/p+1/t;;5-/m..1/s1.
What are the key properties of (2R)-2,6-diaminohexanoic acid;2,4-dichlorobenzaldehyde;hydron;(2-methoxyphenyl)methanamine?
(2R)-2,6-diaminohexanoic acid;2,4-dichlorobenzaldehyde;hydron;(2-methoxyphenyl)methanamine has a molecular weight of 459.39 g/mol, XLogP of 3.60, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2,6-diaminohexanoic acid;2,4-dichlorobenzaldehyde;hydron;(2-methoxyphenyl)methanamine is sourced from PubChem (CID 173276678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).