N-pent-1-yn-3-ylaniline

C11H13N — CID 91154243

IUPACN-pent-1-yn-3-ylaniline
SMILESC#CC(CC)Nc1ccccc1
InChIInChI=1S/C11H13N/c1-3-10(4-2)12-11-8-6-5-7-9-11/h1,5-10,12H,4H2,2H3
InChIKeyUZKWZYHIUNERJG-UHFFFAOYSA-N
MW159.23 g/mol
LogP2.51
Rot. Bonds3

About N-pent-1-yn-3-ylaniline

N-pent-1-yn-3-ylaniline (PubChem CID 91154243) has the molecular formula C11H13N and a molecular weight of 159.23 g/mol. Its IUPAC name is N-pent-1-yn-3-ylaniline.

Molecular Properties

Compound NameN-pent-1-yn-3-ylaniline
PubChem CID91154243
Molecular FormulaC11H13N
Molecular Weight159.23 g/mol
Exact Mass159.10
IUPAC NameN-pent-1-yn-3-ylaniline
SMILESC#CC(CC)Nc1ccccc1
InChIInChI=1S/C11H13N/c1-3-10(4-2)12-11-8-6-5-7-9-11/h1,5-10,12H,4H2,2H3
InChIKeyUZKWZYHIUNERJG-UHFFFAOYSA-N
XLogP2.51
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.23
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-pent-1-yn-3-ylpyridin-4-amine
CID 106232773
3-methyl-N-pent-1-yn-3-ylquinoxalin-2-amine
CID 106231233
N-(1-nitrobutan-2-yl)aniline
CID 46867089
2-fluoro-4-(pent-1-yn-3-ylamino)benzonitrile
CID 106230801
1-N'-phenylprop-2-yne-1,1-diamine
CID 57229627
4-(pent-1-yn-3-ylamino)pyridine-2-carbonitrile
CID 106230805
2-(2-methoxyethyl)-N-pent-1-yn-3-ylaniline
CID 102904964
6-chloro-N-pent-1-yn-3-ylpyridin-2-amine
CID 106232727
2-(difluoromethylsulfonyl)-N-pent-1-yn-3-ylaniline
CID 106231311
4-bromo-N-pent-1-yn-3-yl-3-(trifluoromethyl)aniline
CID 113482494
N-pent-1-yn-3-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
CID 113482416
4-[(pent-1-yn-3-ylamino)-phenylmethyl]phenol
CID 106224824

Frequently Asked Questions

What is the IUPAC name of N-pent-1-yn-3-ylaniline?
The IUPAC name of N-pent-1-yn-3-ylaniline (CID 91154243) is N-pent-1-yn-3-ylaniline.
What is the SMILES notation for N-pent-1-yn-3-ylaniline?
The canonical SMILES for N-pent-1-yn-3-ylaniline is C#CC(CC)Nc1ccccc1.
What is the InChIKey of N-pent-1-yn-3-ylaniline?
The InChIKey is UZKWZYHIUNERJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N/c1-3-10(4-2)12-11-8-6-5-7-9-11/h1,5-10,12H,4H2,2H3.
What are the key properties of N-pent-1-yn-3-ylaniline?
N-pent-1-yn-3-ylaniline has a molecular weight of 159.23 g/mol, XLogP of 2.51, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-pent-1-yn-3-ylaniline is sourced from PubChem (CID 91154243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).