benzene-1,3-diamine;2-[(dimethylamino)methyl]phenol;formaldehyde

C16H23N3O2 — CID 6455837

IUPACbenzene-1,3-diamine;2-[(dimethylamino)methyl]phenol;formaldehyde
SMILESC=O.CN(C)Cc1ccccc1O.Nc1cccc(N)c1
InChIInChI=1S/C9H13NO.C6H8N2.CH2O/c1-10(2)7-8-5-3-4-6-9(8)11;7-5-2-1-3-6(8)4-5;1-2/h3-6,11H,7H2,1-2H3;1-4H,7-8H2;1H2
InChIKeySPJKDIUSHWSXAX-UHFFFAOYSA-N
MW289.38 g/mol
LogP2.12
Rot. Bonds2

About benzene-1,3-diamine;2-[(dimethylamino)methyl]phenol;formaldehyde

benzene-1,3-diamine;2-[(dimethylamino)methyl]phenol;formaldehyde (PubChem CID 6455837) has the molecular formula C16H23N3O2 and a molecular weight of 289.38 g/mol. Its IUPAC name is benzene-1,3-diamine;2-[(dimethylamino)methyl]phenol;formaldehyde.

Molecular Properties

Compound Namebenzene-1,3-diamine;2-[(dimethylamino)methyl]phenol;formaldehyde
PubChem CID6455837
Molecular FormulaC16H23N3O2
Molecular Weight289.38 g/mol
Exact Mass289.18
IUPAC Namebenzene-1,3-diamine;2-[(dimethylamino)methyl]phenol;formaldehyde
SMILESC=O.CN(C)Cc1ccccc1O.Nc1cccc(N)c1
InChIInChI=1S/C9H13NO.C6H8N2.CH2O/c1-10(2)7-8-5-3-4-6-9(8)11;7-5-2-1-3-6(8)4-5;1-2/h3-6,11H,7H2,1-2H3;1-4H,7-8H2;1H2
InChIKeySPJKDIUSHWSXAX-UHFFFAOYSA-N
XLogP2.12
TPSA92.58 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 52.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze benzene-1,3-diamine;2-[(dimethylamino)methyl]phenol;formaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of benzene-1,3-diamine;2-[(dimethylamino)methyl]phenol;formaldehyde?
The IUPAC name of benzene-1,3-diamine;2-[(dimethylamino)methyl]phenol;formaldehyde (CID 6455837) is benzene-1,3-diamine;2-[(dimethylamino)methyl]phenol;formaldehyde.
What is the SMILES notation for benzene-1,3-diamine;2-[(dimethylamino)methyl]phenol;formaldehyde?
The canonical SMILES for benzene-1,3-diamine;2-[(dimethylamino)methyl]phenol;formaldehyde is C=O.CN(C)Cc1ccccc1O.Nc1cccc(N)c1.
What is the InChIKey of benzene-1,3-diamine;2-[(dimethylamino)methyl]phenol;formaldehyde?
The InChIKey is SPJKDIUSHWSXAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO.C6H8N2.CH2O/c1-10(2)7-8-5-3-4-6-9(8)11;7-5-2-1-3-6(8)4-5;1-2/h3-6,11H,7H2,1-2H3;1-4H,7-8H2;1H2.
What are the key properties of benzene-1,3-diamine;2-[(dimethylamino)methyl]phenol;formaldehyde?
benzene-1,3-diamine;2-[(dimethylamino)methyl]phenol;formaldehyde has a molecular weight of 289.38 g/mol, XLogP of 2.12, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,3-diamine;2-[(dimethylamino)methyl]phenol;formaldehyde is sourced from PubChem (CID 6455837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).