3-ethynyl-N-(5-methylheptan-3-yl)aniline

C16H23N — CID 43106510

IUPAC3-ethynyl-N-(5-methylheptan-3-yl)aniline
SMILESC#Cc1cccc(NC(CC)CC(C)CC)c1
InChIInChI=1S/C16H23N/c1-5-13(4)11-15(7-3)17-16-10-8-9-14(6-2)12-16/h2,8-10,12-13,15,17H,5,7,11H2,1,3-4H3
InChIKeyPFAMSGHIECVXTL-UHFFFAOYSA-N
MW229.37 g/mol
LogP4.29
Rot. Bonds6

About 3-ethynyl-N-(5-methylheptan-3-yl)aniline

3-ethynyl-N-(5-methylheptan-3-yl)aniline (PubChem CID 43106510) has the molecular formula C16H23N and a molecular weight of 229.37 g/mol. Its IUPAC name is 3-ethynyl-N-(5-methylheptan-3-yl)aniline.

Molecular Properties

Compound Name3-ethynyl-N-(5-methylheptan-3-yl)aniline
PubChem CID43106510
Molecular FormulaC16H23N
Molecular Weight229.37 g/mol
Exact Mass229.18
IUPAC Name3-ethynyl-N-(5-methylheptan-3-yl)aniline
SMILESC#Cc1cccc(NC(CC)CC(C)CC)c1
InChIInChI=1S/C16H23N/c1-5-13(4)11-15(7-3)17-16-10-8-9-14(6-2)12-16/h2,8-10,12-13,15,17H,5,7,11H2,1,3-4H3
InChIKeyPFAMSGHIECVXTL-UHFFFAOYSA-N
XLogP4.29
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.37
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-ethynyl-N-(5-methylheptan-3-yl)aniline 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

N-(5-methylheptan-3-yl)-3-propan-2-ylaniline
CID 43097145
2-N-(3-ethynylphenyl)propane-1,2-diamine
CID 82503374
3-ethynyl-N-hexan-2-ylaniline
CID 43755495
N-(5-methylheptan-3-yl)-3-methylsulfonylaniline
CID 54861663
2-(3-ethynylanilino)butanoic acid
CID 64669723
3-ethynyl-N-[1-(4-methylphenyl)propyl]aniline
CID 43109716
3-ethynyl-N-nonan-2-ylaniline
CID 43129671
3-(5-methylheptan-3-ylamino)-N-propan-2-ylbenzamide
CID 43693956
3-ethynyl-N-[(1R)-1-(1-methylpiperidin-4-yl)ethyl]aniline
CID 93282608
3-ethynyl-N-[1-(4-propylphenyl)ethyl]aniline
CID 43101198
N-[1-(3-chlorophenyl)propyl]-3-ethynylaniline
CID 43102881
3-bromo-4-iodo-N-(5-methylheptan-3-yl)aniline
CID 114261964

Frequently Asked Questions

What is the IUPAC name of 3-ethynyl-N-(5-methylheptan-3-yl)aniline?
The IUPAC name of 3-ethynyl-N-(5-methylheptan-3-yl)aniline (CID 43106510) is 3-ethynyl-N-(5-methylheptan-3-yl)aniline.
What is the SMILES notation for 3-ethynyl-N-(5-methylheptan-3-yl)aniline?
The canonical SMILES for 3-ethynyl-N-(5-methylheptan-3-yl)aniline is C#Cc1cccc(NC(CC)CC(C)CC)c1.
What is the InChIKey of 3-ethynyl-N-(5-methylheptan-3-yl)aniline?
The InChIKey is PFAMSGHIECVXTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N/c1-5-13(4)11-15(7-3)17-16-10-8-9-14(6-2)12-16/h2,8-10,12-13,15,17H,5,7,11H2,1,3-4H3.
What are the key properties of 3-ethynyl-N-(5-methylheptan-3-yl)aniline?
3-ethynyl-N-(5-methylheptan-3-yl)aniline has a molecular weight of 229.37 g/mol, XLogP of 4.29, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethynyl-N-(5-methylheptan-3-yl)aniline is sourced from PubChem (CID 43106510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).