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

C21H32N2 — CID 68551215

IUPACN-[2-[2-[3-[(dimethylamino)methyl]cyclopenta-1,3-dien-1-yl]phenyl]propan-2-yl]-2-methylpropan-2-amine
SMILESCN(C)CC1=CCC(c2ccccc2C(C)(C)NC(C)(C)C)=C1
InChIInChI=1S/C21H32N2/c1-20(2,3)22-21(4,5)19-11-9-8-10-18(19)17-13-12-16(14-17)15-23(6)7/h8-12,14,22H,13,15H2,1-7H3
InChIKeyVADVYUOBJZFMFC-UHFFFAOYSA-N
MW312.50 g/mol
LogP4.58
Rot. Bonds5

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

N-[2-[2-[3-[(dimethylamino)methyl]cyclopenta-1,3-dien-1-yl]phenyl]propan-2-yl]-2-methylpropan-2-amine (PubChem CID 68551215) has the molecular formula C21H32N2 and a molecular weight of 312.50 g/mol. Its IUPAC name is N-[2-[2-[3-[(dimethylamino)methyl]cyclopenta-1,3-dien-1-yl]phenyl]propan-2-yl]-2-methylpropan-2-amine.

Molecular Properties

Compound NameN-[2-[2-[3-[(dimethylamino)methyl]cyclopenta-1,3-dien-1-yl]phenyl]propan-2-yl]-2-methylpropan-2-amine
PubChem CID68551215
Molecular FormulaC21H32N2
Molecular Weight312.50 g/mol
Exact Mass312.26
IUPAC NameN-[2-[2-[3-[(dimethylamino)methyl]cyclopenta-1,3-dien-1-yl]phenyl]propan-2-yl]-2-methylpropan-2-amine
SMILESCN(C)CC1=CCC(c2ccccc2C(C)(C)NC(C)(C)C)=C1
InChIInChI=1S/C21H32N2/c1-20(2,3)22-21(4,5)19-11-9-8-10-18(19)17-13-12-16(14-17)15-23(6)7/h8-12,14,22H,13,15H2,1-7H3
InChIKeyVADVYUOBJZFMFC-UHFFFAOYSA-N
XLogP4.58
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.50
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

Benzalkonium Chloride
CID 3014024
Benzododecinium Chloride
CID 8753
Benzylhexadecyldimethylammonium chloride
CID 31202
Benzyldimethylstearylammonium chloride
CID 31204
Benzyldimethyltetradecylammonium chloride
CID 8755
Rolicyclidine
CID 62436
Benzododecinium Bromide
CID 23705
N-ethyl-1-phenylcyclohexanamine
CID 16622
N-(1,1-Dimethylethyl)benzenemethanamine
CID 76908
Myristalkonium ion
CID 8756
Cetalkonium
CID 31203
C8-18-Alkydimethylbenzyl ammonium chlorides
CID 13762

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[3-[(dimethylamino)methyl]cyclopenta-1,3-dien-1-yl]phenyl]propan-2-yl]-2-methylpropan-2-amine?
The IUPAC name of N-[2-[2-[3-[(dimethylamino)methyl]cyclopenta-1,3-dien-1-yl]phenyl]propan-2-yl]-2-methylpropan-2-amine (CID 68551215) is N-[2-[2-[3-[(dimethylamino)methyl]cyclopenta-1,3-dien-1-yl]phenyl]propan-2-yl]-2-methylpropan-2-amine.
What is the SMILES notation for N-[2-[2-[3-[(dimethylamino)methyl]cyclopenta-1,3-dien-1-yl]phenyl]propan-2-yl]-2-methylpropan-2-amine?
The canonical SMILES for N-[2-[2-[3-[(dimethylamino)methyl]cyclopenta-1,3-dien-1-yl]phenyl]propan-2-yl]-2-methylpropan-2-amine is CN(C)CC1=CCC(c2ccccc2C(C)(C)NC(C)(C)C)=C1.
What is the InChIKey of N-[2-[2-[3-[(dimethylamino)methyl]cyclopenta-1,3-dien-1-yl]phenyl]propan-2-yl]-2-methylpropan-2-amine?
The InChIKey is VADVYUOBJZFMFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2/c1-20(2,3)22-21(4,5)19-11-9-8-10-18(19)17-13-12-16(14-17)15-23(6)7/h8-12,14,22H,13,15H2,1-7H3.
What are the key properties of N-[2-[2-[3-[(dimethylamino)methyl]cyclopenta-1,3-dien-1-yl]phenyl]propan-2-yl]-2-methylpropan-2-amine?
N-[2-[2-[3-[(dimethylamino)methyl]cyclopenta-1,3-dien-1-yl]phenyl]propan-2-yl]-2-methylpropan-2-amine has a molecular weight of 312.50 g/mol, XLogP of 4.58, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[3-[(dimethylamino)methyl]cyclopenta-1,3-dien-1-yl]phenyl]propan-2-yl]-2-methylpropan-2-amine is sourced from PubChem (CID 68551215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).