N-[2-[2-[2-[(dimethylamino)methyl]cyclopenta-1,3-dien-1-yl]phenyl]propan-2-yl]aniline

C23H28N2 — CID 68544276

IUPACN-[2-[2-[2-[(dimethylamino)methyl]cyclopenta-1,3-dien-1-yl]phenyl]propan-2-yl]aniline
SMILESCN(C)CC1=C(c2ccccc2C(C)(C)Nc2ccccc2)CC=C1
InChIInChI=1S/C23H28N2/c1-23(2,24-19-12-6-5-7-13-19)22-16-9-8-14-21(22)20-15-10-11-18(20)17-25(3)4/h5-14,16,24H,15,17H2,1-4H3
InChIKeyOJHTYVXCRCZWKQ-UHFFFAOYSA-N
MW332.49 g/mol
LogP5.31
Rot. Bonds6

About N-[2-[2-[2-[(dimethylamino)methyl]cyclopenta-1,3-dien-1-yl]phenyl]propan-2-yl]aniline

N-[2-[2-[2-[(dimethylamino)methyl]cyclopenta-1,3-dien-1-yl]phenyl]propan-2-yl]aniline (PubChem CID 68544276) has the molecular formula C23H28N2 and a molecular weight of 332.49 g/mol. Its IUPAC name is N-[2-[2-[2-[(dimethylamino)methyl]cyclopenta-1,3-dien-1-yl]phenyl]propan-2-yl]aniline.

Molecular Properties

Compound NameN-[2-[2-[2-[(dimethylamino)methyl]cyclopenta-1,3-dien-1-yl]phenyl]propan-2-yl]aniline
PubChem CID68544276
Molecular FormulaC23H28N2
Molecular Weight332.49 g/mol
Exact Mass332.23
IUPAC NameN-[2-[2-[2-[(dimethylamino)methyl]cyclopenta-1,3-dien-1-yl]phenyl]propan-2-yl]aniline
SMILESCN(C)CC1=C(c2ccccc2C(C)(C)Nc2ccccc2)CC=C1
InChIInChI=1S/C23H28N2/c1-23(2,24-19-12-6-5-7-13-19)22-16-9-8-14-21(22)20-15-10-11-18(20)17-25(3)4/h5-14,16,24H,15,17H2,1-4H3
InChIKeyOJHTYVXCRCZWKQ-UHFFFAOYSA-N
XLogP5.31
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.49
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[2-[(dimethylamino)methyl]cyclopenta-1,3-dien-1-yl]phenyl]propan-2-yl]aniline?
The IUPAC name of N-[2-[2-[2-[(dimethylamino)methyl]cyclopenta-1,3-dien-1-yl]phenyl]propan-2-yl]aniline (CID 68544276) is N-[2-[2-[2-[(dimethylamino)methyl]cyclopenta-1,3-dien-1-yl]phenyl]propan-2-yl]aniline.
What is the SMILES notation for N-[2-[2-[2-[(dimethylamino)methyl]cyclopenta-1,3-dien-1-yl]phenyl]propan-2-yl]aniline?
The canonical SMILES for N-[2-[2-[2-[(dimethylamino)methyl]cyclopenta-1,3-dien-1-yl]phenyl]propan-2-yl]aniline is CN(C)CC1=C(c2ccccc2C(C)(C)Nc2ccccc2)CC=C1.
What is the InChIKey of N-[2-[2-[2-[(dimethylamino)methyl]cyclopenta-1,3-dien-1-yl]phenyl]propan-2-yl]aniline?
The InChIKey is OJHTYVXCRCZWKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2/c1-23(2,24-19-12-6-5-7-13-19)22-16-9-8-14-21(22)20-15-10-11-18(20)17-25(3)4/h5-14,16,24H,15,17H2,1-4H3.
What are the key properties of N-[2-[2-[2-[(dimethylamino)methyl]cyclopenta-1,3-dien-1-yl]phenyl]propan-2-yl]aniline?
N-[2-[2-[2-[(dimethylamino)methyl]cyclopenta-1,3-dien-1-yl]phenyl]propan-2-yl]aniline has a molecular weight of 332.49 g/mol, XLogP of 5.31, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[2-[(dimethylamino)methyl]cyclopenta-1,3-dien-1-yl]phenyl]propan-2-yl]aniline is sourced from PubChem (CID 68544276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).