N-[1-[2-(2-methylcyclopenta-1,3-dien-1-yl)phenyl]ethyl]aniline

C20H21N — CID 23016289

IUPACN-[1-[2-(2-methylcyclopenta-1,3-dien-1-yl)phenyl]ethyl]aniline
SMILESCC1=C(c2ccccc2C(C)Nc2ccccc2)CC=C1
InChIInChI=1S/C20H21N/c1-15-9-8-14-18(15)20-13-7-6-12-19(20)16(2)21-17-10-4-3-5-11-17/h3-13,16,21H,14H2,1-2H3
InChIKeyNSKCVKCYTCTLLU-UHFFFAOYSA-N
MW275.40 g/mol
LogP5.59
Rot. Bonds4

About N-[1-[2-(2-methylcyclopenta-1,3-dien-1-yl)phenyl]ethyl]aniline

N-[1-[2-(2-methylcyclopenta-1,3-dien-1-yl)phenyl]ethyl]aniline (PubChem CID 23016289) has the molecular formula C20H21N and a molecular weight of 275.40 g/mol. Its IUPAC name is N-[1-[2-(2-methylcyclopenta-1,3-dien-1-yl)phenyl]ethyl]aniline.

Molecular Properties

Compound NameN-[1-[2-(2-methylcyclopenta-1,3-dien-1-yl)phenyl]ethyl]aniline
PubChem CID23016289
Molecular FormulaC20H21N
Molecular Weight275.40 g/mol
Exact Mass275.17
IUPAC NameN-[1-[2-(2-methylcyclopenta-1,3-dien-1-yl)phenyl]ethyl]aniline
SMILESCC1=C(c2ccccc2C(C)Nc2ccccc2)CC=C1
InChIInChI=1S/C20H21N/c1-15-9-8-14-18(15)20-13-7-6-12-19(20)16(2)21-17-10-4-3-5-11-17/h3-13,16,21H,14H2,1-2H3
InChIKeyNSKCVKCYTCTLLU-UHFFFAOYSA-N
XLogP5.59
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500275.40
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(2-methylcyclopenta-1,3-dien-1-yl)phenyl]ethyl]aniline?
The IUPAC name of N-[1-[2-(2-methylcyclopenta-1,3-dien-1-yl)phenyl]ethyl]aniline (CID 23016289) is N-[1-[2-(2-methylcyclopenta-1,3-dien-1-yl)phenyl]ethyl]aniline.
What is the SMILES notation for N-[1-[2-(2-methylcyclopenta-1,3-dien-1-yl)phenyl]ethyl]aniline?
The canonical SMILES for N-[1-[2-(2-methylcyclopenta-1,3-dien-1-yl)phenyl]ethyl]aniline is CC1=C(c2ccccc2C(C)Nc2ccccc2)CC=C1.
What is the InChIKey of N-[1-[2-(2-methylcyclopenta-1,3-dien-1-yl)phenyl]ethyl]aniline?
The InChIKey is NSKCVKCYTCTLLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N/c1-15-9-8-14-18(15)20-13-7-6-12-19(20)16(2)21-17-10-4-3-5-11-17/h3-13,16,21H,14H2,1-2H3.
What are the key properties of N-[1-[2-(2-methylcyclopenta-1,3-dien-1-yl)phenyl]ethyl]aniline?
N-[1-[2-(2-methylcyclopenta-1,3-dien-1-yl)phenyl]ethyl]aniline has a molecular weight of 275.40 g/mol, XLogP of 5.59, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(2-methylcyclopenta-1,3-dien-1-yl)phenyl]ethyl]aniline is sourced from PubChem (CID 23016289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).