2-[(diaminomethylideneamino)methyl]tridecanoic acid

C15H31N3O2 — CID 87851265

IUPAC2-[(diaminomethylideneamino)methyl]tridecanoic acid
SMILESCCCCCCCCCCCC(CN=C(N)N)C(=O)O
InChIInChI=1S/C15H31N3O2/c1-2-3-4-5-6-7-8-9-10-11-13(14(19)20)12-18-15(16)17/h13H,2-12H2,1H3,(H,19,20)(H4,16,17,18)
InChIKeySOMPLHJRQPVSFC-UHFFFAOYSA-N
MW285.43 g/mol
LogP2.88
Rot. Bonds13

About 2-[(diaminomethylideneamino)methyl]tridecanoic acid

2-[(diaminomethylideneamino)methyl]tridecanoic acid (PubChem CID 87851265) has the molecular formula C15H31N3O2 and a molecular weight of 285.43 g/mol. Its IUPAC name is 2-[(diaminomethylideneamino)methyl]tridecanoic acid.

Molecular Properties

Compound Name2-[(diaminomethylideneamino)methyl]tridecanoic acid
PubChem CID87851265
Molecular FormulaC15H31N3O2
Molecular Weight285.43 g/mol
Exact Mass285.24
IUPAC Name2-[(diaminomethylideneamino)methyl]tridecanoic acid
SMILESCCCCCCCCCCCC(CN=C(N)N)C(=O)O
InChIInChI=1S/C15H31N3O2/c1-2-3-4-5-6-7-8-9-10-11-13(14(19)20)12-18-15(16)17/h13H,2-12H2,1H3,(H,19,20)(H4,16,17,18)
InChIKeySOMPLHJRQPVSFC-UHFFFAOYSA-N
XLogP2.88
TPSA101.70 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.43
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[(diaminomethylideneamino)methyl]nonadecanoic acid
CID 87851261
2-[(2R)-2-amino-4-hexyl-3-oxodecyl]guanidine
CID 170092776
2-nonylpentadecanoic acid
CID 139605044
2-dodecyloctacosanoic acid
CID 90897371
2-pentyldodecanoic acid
CID 18521426
2-undecylhexadecanoic acid
CID 139670823
2-hexylpentacosanoic acid
CID 158257677
2-heptadecylicosanoic acid
CID 57459073
2-nonyldodecanoic acid
CID 57283654
(2S)-2-heptyldecanoic acid
CID 171991627
2-dodecyldotriacontanoic acid
CID 90853745
2-dodecylhexadecanoic acid;2-dodecylicosanoic acid;2-dodecyloctadecanoic acid;2-hexadecyloctadecanoic acid;2-tetradecylhexadecanoic acid;2-tetradecyloctadecanoic acid
CID 173164625

Frequently Asked Questions

What is the IUPAC name of 2-[(diaminomethylideneamino)methyl]tridecanoic acid?
The IUPAC name of 2-[(diaminomethylideneamino)methyl]tridecanoic acid (CID 87851265) is 2-[(diaminomethylideneamino)methyl]tridecanoic acid.
What is the SMILES notation for 2-[(diaminomethylideneamino)methyl]tridecanoic acid?
The canonical SMILES for 2-[(diaminomethylideneamino)methyl]tridecanoic acid is CCCCCCCCCCCC(CN=C(N)N)C(=O)O.
What is the InChIKey of 2-[(diaminomethylideneamino)methyl]tridecanoic acid?
The InChIKey is SOMPLHJRQPVSFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31N3O2/c1-2-3-4-5-6-7-8-9-10-11-13(14(19)20)12-18-15(16)17/h13H,2-12H2,1H3,(H,19,20)(H4,16,17,18).
What are the key properties of 2-[(diaminomethylideneamino)methyl]tridecanoic acid?
2-[(diaminomethylideneamino)methyl]tridecanoic acid has a molecular weight of 285.43 g/mol, XLogP of 2.88, 13 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(diaminomethylideneamino)methyl]tridecanoic acid is sourced from PubChem (CID 87851265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).