N-[(2-pent-1-ynylphenyl)methyl]aniline

C18H19N — CID 101378600

IUPACN-[(2-pent-1-ynylphenyl)methyl]aniline
SMILESCCCC#Cc1ccccc1CNc1ccccc1
InChIInChI=1S/C18H19N/c1-2-3-5-10-16-11-8-9-12-17(16)15-19-18-13-6-4-7-14-18/h4,6-9,11-14,19H,2-3,15H2,1H3
InChIKeyCZGAHBAURSZHRO-UHFFFAOYSA-N
MW249.36 g/mol
LogP4.45
Rot. Bonds4

About N-[(2-pent-1-ynylphenyl)methyl]aniline

N-[(2-pent-1-ynylphenyl)methyl]aniline (PubChem CID 101378600) has the molecular formula C18H19N and a molecular weight of 249.36 g/mol. Its IUPAC name is N-[(2-pent-1-ynylphenyl)methyl]aniline.

Molecular Properties

Compound NameN-[(2-pent-1-ynylphenyl)methyl]aniline
PubChem CID101378600
Molecular FormulaC18H19N
Molecular Weight249.36 g/mol
Exact Mass249.15
IUPAC NameN-[(2-pent-1-ynylphenyl)methyl]aniline
SMILESCCCC#Cc1ccccc1CNc1ccccc1
InChIInChI=1S/C18H19N/c1-2-3-5-10-16-11-8-9-12-17(16)15-19-18-13-6-4-7-14-18/h4,6-9,11-14,19H,2-3,15H2,1H3
InChIKeyCZGAHBAURSZHRO-UHFFFAOYSA-N
XLogP4.45
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.36
LogP ≤ 54.45
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

N-[(2-hex-1-ynylphenyl)methyl]-2-methylpropan-2-amine
CID 11322492
4-(2-ethylphenyl)but-3-yn-1-ol
CID 130165779
2-pent-1-ynylbenzoic acid
CID 10419975
2-pent-1-ynyl-N-propan-2-ylaniline
CID 146240108
1-hex-1-ynyl-2-(phenylselanylmethyl)benzene
CID 102047618
N-methyl-3-(2-propylphenyl)prop-2-yn-1-amine
CID 131137819
[(2-pent-1-ynylanilino)-phenylmethylidene]chromium
CID 11761956
1,2-bis(oct-1-ynyl)benzene
CID 11087701
1,4-bis[2-(2-ethynylphenyl)ethynyl]-2,3-bis(pent-1-ynyl)benzene
CID 11113270
1-(3-chloroprop-1-ynyl)-2-propylbenzene
CID 130905787
2-hex-1-ynyl-N-phenylbenzamide
CID 102337761
3-(2-dodec-1-ynylphenyl)propanoic acid
CID 151187733

Frequently Asked Questions

What is the IUPAC name of N-[(2-pent-1-ynylphenyl)methyl]aniline?
The IUPAC name of N-[(2-pent-1-ynylphenyl)methyl]aniline (CID 101378600) is N-[(2-pent-1-ynylphenyl)methyl]aniline.
What is the SMILES notation for N-[(2-pent-1-ynylphenyl)methyl]aniline?
The canonical SMILES for N-[(2-pent-1-ynylphenyl)methyl]aniline is CCCC#Cc1ccccc1CNc1ccccc1.
What is the InChIKey of N-[(2-pent-1-ynylphenyl)methyl]aniline?
The InChIKey is CZGAHBAURSZHRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N/c1-2-3-5-10-16-11-8-9-12-17(16)15-19-18-13-6-4-7-14-18/h4,6-9,11-14,19H,2-3,15H2,1H3.
What are the key properties of N-[(2-pent-1-ynylphenyl)methyl]aniline?
N-[(2-pent-1-ynylphenyl)methyl]aniline has a molecular weight of 249.36 g/mol, XLogP of 4.45, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-pent-1-ynylphenyl)methyl]aniline is sourced from PubChem (CID 101378600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).