CID 174010582

C17H28BN — CID 174010582

IUPAC—
SMILES[B]c1cccc(NC(CCCCC)CCCCC)c1
InChIInChI=1S/C17H28BN/c1-3-5-7-11-16(12-8-6-4-2)19-17-13-9-10-15(18)14-17/h9-10,13-14,16,19H,3-8,11-12H2,1-2H3
InChIKeyXJGHLDDRRJZTDK-UHFFFAOYSA-N
MW257.23 g/mol
LogP4.42
Rot. Bonds10

About CID 174010582

CID 174010582 (PubChem CID 174010582) has the molecular formula C17H28BN and a molecular weight of 257.23 g/mol.

Molecular Properties

Compound NameCID 174010582
PubChem CID174010582
Molecular FormulaC17H28BN
Molecular Weight257.23 g/mol
Exact Mass257.23
IUPAC Name—
SMILES[B]c1cccc(NC(CCCCC)CCCCC)c1
InChIInChI=1S/C17H28BN/c1-3-5-7-11-16(12-8-6-4-2)19-17-13-9-10-15(18)14-17/h9-10,13-14,16,19H,3-8,11-12H2,1-2H3
InChIKeyXJGHLDDRRJZTDK-UHFFFAOYSA-N
XLogP4.42
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.23
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze CID 174010582 with MolForge

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

Launch Full Analysis

Related Compounds

3-N,3-N-dimethyl-1-N-undecan-6-ylbenzene-1,3-diamine
CID 115375894
N-tridecan-6-ylaniline
CID 151143089
3-ethoxy-N-undecan-6-ylaniline
CID 63453491
2-N-(3-fluorophenyl)heptane-1,2-diamine
CID 65383612
2-(3-methylanilino)octan-1-ol
CID 61049186
N-undecan-3-ylaniline
CID 171755615
N-octan-4-ylaniline
CID 12779854
(2S)-2-anilinooctan-1-ol
CID 135056963
3-(heptan-2-ylamino)phenol
CID 43207062
N-heptan-3-yl-3-propan-2-ylaniline
CID 63946892
3-nitro-N-octan-4-ylaniline
CID 106026343
3-(octan-2-ylamino)phenol
CID 43130083

Frequently Asked Questions

What is the IUPAC name of CID 174010582?
The IUPAC name of CID 174010582 (CID 174010582) is not available.
What is the SMILES notation for CID 174010582?
The canonical SMILES for CID 174010582 is [B]c1cccc(NC(CCCCC)CCCCC)c1.
What is the InChIKey of CID 174010582?
The InChIKey is XJGHLDDRRJZTDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28BN/c1-3-5-7-11-16(12-8-6-4-2)19-17-13-9-10-15(18)14-17/h9-10,13-14,16,19H,3-8,11-12H2,1-2H3.
What are the key properties of CID 174010582?
CID 174010582 has a molecular weight of 257.23 g/mol, XLogP of 4.42, 10 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174010582 is sourced from PubChem (CID 174010582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).