N-[(4-chlorophenyl)methyl]-N-prop-2-ynylaniline

C16H14ClN — CID 10923125

IUPACN-[(4-chlorophenyl)methyl]-N-prop-2-ynylaniline
SMILESC#CCN(Cc1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C16H14ClN/c1-2-12-18(16-6-4-3-5-7-16)13-14-8-10-15(17)11-9-14/h1,3-11H,12-13H2
InChIKeyQXFDTURJCWQYNF-UHFFFAOYSA-N
MW255.75 g/mol
LogP3.98
Rot. Bonds4

About N-[(4-chlorophenyl)methyl]-N-prop-2-ynylaniline

N-[(4-chlorophenyl)methyl]-N-prop-2-ynylaniline (PubChem CID 10923125) has the molecular formula C16H14ClN and a molecular weight of 255.75 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-N-prop-2-ynylaniline.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-N-prop-2-ynylaniline
PubChem CID10923125
Molecular FormulaC16H14ClN
Molecular Weight255.75 g/mol
Exact Mass255.08
IUPAC NameN-[(4-chlorophenyl)methyl]-N-prop-2-ynylaniline
SMILESC#CCN(Cc1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C16H14ClN/c1-2-12-18(16-6-4-3-5-7-16)13-14-8-10-15(17)11-9-14/h1,3-11H,12-13H2
InChIKeyQXFDTURJCWQYNF-UHFFFAOYSA-N
XLogP3.98
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.75
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-N,N-bis(prop-2-ynyl)aniline
CID 5001996
N,N-dibenzylaniline
CID 139071697
3-[N-[(4-chlorophenyl)methyl]anilino]-2-methylpropanoic acid
CID 82317397
2-(N-prop-2-ynylanilino)acetic acid
CID 60839094
N-benzyl-4-chloro-N-prop-2-enylaniline
CID 11973984
1-[(4-chlorophenyl)methyl]-1,3-dimethyl-3-phenylurea
CID 580681
[4-[[benzyl-[(4-chlorophenyl)methyl]amino]methyl]phenyl]methanamine
CID 142934357
4-chloro-N-methyl-N-prop-2-ynylaniline
CID 86098080
2-[[(4-chlorophenyl)methyl-methylcarbamoyl]-prop-2-ynylamino]acetic acid
CID 79284003
4-[[N-[(4-aminophenyl)methyl]anilino]methyl]aniline;ethane
CID 90899245
2-amino-N-[(4-chlorophenyl)methyl]-N-phenylacetamide
CID 39373717
methyl N-benzyl-N-(4-chlorophenyl)carbamodithioate
CID 10968829

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-N-prop-2-ynylaniline?
The IUPAC name of N-[(4-chlorophenyl)methyl]-N-prop-2-ynylaniline (CID 10923125) is N-[(4-chlorophenyl)methyl]-N-prop-2-ynylaniline.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-N-prop-2-ynylaniline?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-N-prop-2-ynylaniline is C#CCN(Cc1ccc(Cl)cc1)c1ccccc1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-N-prop-2-ynylaniline?
The InChIKey is QXFDTURJCWQYNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN/c1-2-12-18(16-6-4-3-5-7-16)13-14-8-10-15(17)11-9-14/h1,3-11H,12-13H2.
What are the key properties of N-[(4-chlorophenyl)methyl]-N-prop-2-ynylaniline?
N-[(4-chlorophenyl)methyl]-N-prop-2-ynylaniline has a molecular weight of 255.75 g/mol, XLogP of 3.98, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-N-prop-2-ynylaniline is sourced from PubChem (CID 10923125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).