N,N-dimethyl-1-(2,3,4-tricyclohexylcyclopenta-1,3-dien-1-yl)ethanamine

C27H45N — CID 23295302

IUPACN,N-dimethyl-1-(2,3,4-tricyclohexylcyclopenta-1,3-dien-1-yl)ethanamine
SMILESCC(C1=C(C2CCCCC2)C(C2CCCCC2)=C(C2CCCCC2)C1)N(C)C
InChIInChI=1S/C27H45N/c1-20(28(2)3)24-19-25(21-13-7-4-8-14-21)27(23-17-11-6-12-18-23)26(24)22-15-9-5-10-16-22/h20-23H,4-19H2,1-3H3
InChIKeyKVRAAASGFCFINC-UHFFFAOYSA-N
MW383.66 g/mol
LogP7.67
Rot. Bonds5

About N,N-dimethyl-1-(2,3,4-tricyclohexylcyclopenta-1,3-dien-1-yl)ethanamine

N,N-dimethyl-1-(2,3,4-tricyclohexylcyclopenta-1,3-dien-1-yl)ethanamine (PubChem CID 23295302) has the molecular formula C27H45N and a molecular weight of 383.66 g/mol. Its IUPAC name is N,N-dimethyl-1-(2,3,4-tricyclohexylcyclopenta-1,3-dien-1-yl)ethanamine.

Molecular Properties

Compound NameN,N-dimethyl-1-(2,3,4-tricyclohexylcyclopenta-1,3-dien-1-yl)ethanamine
PubChem CID23295302
Molecular FormulaC27H45N
Molecular Weight383.66 g/mol
Exact Mass383.36
IUPAC NameN,N-dimethyl-1-(2,3,4-tricyclohexylcyclopenta-1,3-dien-1-yl)ethanamine
SMILESCC(C1=C(C2CCCCC2)C(C2CCCCC2)=C(C2CCCCC2)C1)N(C)C
InChIInChI=1S/C27H45N/c1-20(28(2)3)24-19-25(21-13-7-4-8-14-21)27(23-17-11-6-12-18-23)26(24)22-15-9-5-10-16-22/h20-23H,4-19H2,1-3H3
InChIKeyKVRAAASGFCFINC-UHFFFAOYSA-N
XLogP7.67
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.66
LogP ≤ 57.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-1-(2,3,4-tricyclohexylcyclopenta-1,3-dien-1-yl)ethanamine?
The IUPAC name of N,N-dimethyl-1-(2,3,4-tricyclohexylcyclopenta-1,3-dien-1-yl)ethanamine (CID 23295302) is N,N-dimethyl-1-(2,3,4-tricyclohexylcyclopenta-1,3-dien-1-yl)ethanamine.
What is the SMILES notation for N,N-dimethyl-1-(2,3,4-tricyclohexylcyclopenta-1,3-dien-1-yl)ethanamine?
The canonical SMILES for N,N-dimethyl-1-(2,3,4-tricyclohexylcyclopenta-1,3-dien-1-yl)ethanamine is CC(C1=C(C2CCCCC2)C(C2CCCCC2)=C(C2CCCCC2)C1)N(C)C.
What is the InChIKey of N,N-dimethyl-1-(2,3,4-tricyclohexylcyclopenta-1,3-dien-1-yl)ethanamine?
The InChIKey is KVRAAASGFCFINC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H45N/c1-20(28(2)3)24-19-25(21-13-7-4-8-14-21)27(23-17-11-6-12-18-23)26(24)22-15-9-5-10-16-22/h20-23H,4-19H2,1-3H3.
What are the key properties of N,N-dimethyl-1-(2,3,4-tricyclohexylcyclopenta-1,3-dien-1-yl)ethanamine?
N,N-dimethyl-1-(2,3,4-tricyclohexylcyclopenta-1,3-dien-1-yl)ethanamine has a molecular weight of 383.66 g/mol, XLogP of 7.67, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-1-(2,3,4-tricyclohexylcyclopenta-1,3-dien-1-yl)ethanamine is sourced from PubChem (CID 23295302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).