3-chloro-N,N-bis(prop-2-ynyl)aniline

C12H10ClN — CID 5001996

IUPAC3-chloro-N,N-bis(prop-2-ynyl)aniline
SMILESC#CCN(CC#C)c1cccc(Cl)c1
InChIInChI=1S/C12H10ClN/c1-3-8-14(9-4-2)12-7-5-6-11(13)10-12/h1-2,5-7,10H,8-9H2
InChIKeyRJSSZPOGIKHODP-UHFFFAOYSA-N
MW203.67 g/mol
LogP2.41
Rot. Bonds3

About 3-chloro-N,N-bis(prop-2-ynyl)aniline

3-chloro-N,N-bis(prop-2-ynyl)aniline (PubChem CID 5001996) has the molecular formula C12H10ClN and a molecular weight of 203.67 g/mol. Its IUPAC name is 3-chloro-N,N-bis(prop-2-ynyl)aniline.

Molecular Properties

Compound Name3-chloro-N,N-bis(prop-2-ynyl)aniline
PubChem CID5001996
Molecular FormulaC12H10ClN
Molecular Weight203.67 g/mol
Exact Mass203.05
IUPAC Name3-chloro-N,N-bis(prop-2-ynyl)aniline
SMILESC#CCN(CC#C)c1cccc(Cl)c1
InChIInChI=1S/C12H10ClN/c1-3-8-14(9-4-2)12-7-5-6-11(13)10-12/h1-2,5-7,10H,8-9H2
InChIKeyRJSSZPOGIKHODP-UHFFFAOYSA-N
XLogP2.41
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.67
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N,N-bis(prop-2-ynyl)aniline?
The IUPAC name of 3-chloro-N,N-bis(prop-2-ynyl)aniline (CID 5001996) is 3-chloro-N,N-bis(prop-2-ynyl)aniline.
What is the SMILES notation for 3-chloro-N,N-bis(prop-2-ynyl)aniline?
The canonical SMILES for 3-chloro-N,N-bis(prop-2-ynyl)aniline is C#CCN(CC#C)c1cccc(Cl)c1.
What is the InChIKey of 3-chloro-N,N-bis(prop-2-ynyl)aniline?
The InChIKey is RJSSZPOGIKHODP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN/c1-3-8-14(9-4-2)12-7-5-6-11(13)10-12/h1-2,5-7,10H,8-9H2.
What are the key properties of 3-chloro-N,N-bis(prop-2-ynyl)aniline?
3-chloro-N,N-bis(prop-2-ynyl)aniline has a molecular weight of 203.67 g/mol, XLogP of 2.41, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N,N-bis(prop-2-ynyl)aniline is sourced from PubChem (CID 5001996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).