N-[1-(3-chlorophenyl)propyl]-3-ethynylaniline

C17H16ClN — CID 43102881

IUPACN-[1-(3-chlorophenyl)propyl]-3-ethynylaniline
SMILESC#Cc1cccc(NC(CC)c2cccc(Cl)c2)c1
InChIInChI=1S/C17H16ClN/c1-3-13-7-5-10-16(11-13)19-17(4-2)14-8-6-9-15(18)12-14/h1,5-12,17,19H,4H2,2H3
InChIKeyJUPPIZWGQLQRQQ-UHFFFAOYSA-N
MW269.78 g/mol
LogP4.88
Rot. Bonds4

About N-[1-(3-chlorophenyl)propyl]-3-ethynylaniline

N-[1-(3-chlorophenyl)propyl]-3-ethynylaniline (PubChem CID 43102881) has the molecular formula C17H16ClN and a molecular weight of 269.78 g/mol. Its IUPAC name is N-[1-(3-chlorophenyl)propyl]-3-ethynylaniline.

Molecular Properties

Compound NameN-[1-(3-chlorophenyl)propyl]-3-ethynylaniline
PubChem CID43102881
Molecular FormulaC17H16ClN
Molecular Weight269.78 g/mol
Exact Mass269.10
IUPAC NameN-[1-(3-chlorophenyl)propyl]-3-ethynylaniline
SMILESC#Cc1cccc(NC(CC)c2cccc(Cl)c2)c1
InChIInChI=1S/C17H16ClN/c1-3-13-7-5-10-16(11-13)19-17(4-2)14-8-6-9-15(18)12-14/h1,5-12,17,19H,4H2,2H3
InChIKeyJUPPIZWGQLQRQQ-UHFFFAOYSA-N
XLogP4.88
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.78
LogP ≤ 54.88
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

3-ethynyl-N-[1-(4-methylphenyl)propyl]aniline
CID 43109716
N-[1-(3-bromophenyl)propyl]-3-chloroaniline
CID 43762074
4-bromo-N-[1-(3-chlorophenyl)propyl]aniline
CID 43101702
N-[1-(3-chlorophenyl)propyl]pent-1-yn-3-amine
CID 106224494
N-[3-[1-(3-chlorophenyl)propylamino]phenyl]cyclopropanecarboxamide
CID 112815872
4-[1-(3-chlorophenyl)propylamino]benzamide
CID 43192997
2-(3-chloroanilino)-2-(3-chlorophenyl)ethanol
CID 61049948
N-[(1R)-1-(3-chlorophenyl)propyl]hex-5-yn-1-amine
CID 99780755
N-[1-(3-chlorophenyl)propyl]-4-methoxy-3-methylaniline
CID 63455500
N,1-bis(3-chlorophenyl)ethane-1,2-diamine
CID 65383380
4-[1-(3-chlorophenyl)propylamino]benzoic acid
CID 43321653
5-[1-(3-chlorophenyl)propylamino]-2-methoxyphenol
CID 43743809

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-chlorophenyl)propyl]-3-ethynylaniline?
The IUPAC name of N-[1-(3-chlorophenyl)propyl]-3-ethynylaniline (CID 43102881) is N-[1-(3-chlorophenyl)propyl]-3-ethynylaniline.
What is the SMILES notation for N-[1-(3-chlorophenyl)propyl]-3-ethynylaniline?
The canonical SMILES for N-[1-(3-chlorophenyl)propyl]-3-ethynylaniline is C#Cc1cccc(NC(CC)c2cccc(Cl)c2)c1.
What is the InChIKey of N-[1-(3-chlorophenyl)propyl]-3-ethynylaniline?
The InChIKey is JUPPIZWGQLQRQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN/c1-3-13-7-5-10-16(11-13)19-17(4-2)14-8-6-9-15(18)12-14/h1,5-12,17,19H,4H2,2H3.
What are the key properties of N-[1-(3-chlorophenyl)propyl]-3-ethynylaniline?
N-[1-(3-chlorophenyl)propyl]-3-ethynylaniline has a molecular weight of 269.78 g/mol, XLogP of 4.88, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-chlorophenyl)propyl]-3-ethynylaniline is sourced from PubChem (CID 43102881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).