(3R)-3-(3-methylcyclohexa-1,3-dien-1-yl)-3-phenyl-N,N-di(propan-2-yl)propan-1-amine

C22H33N — CID 173053427

IUPAC(3R)-3-(3-methylcyclohexa-1,3-dien-1-yl)-3-phenyl-N,N-di(propan-2-yl)propan-1-amine
SMILESCC1=CCCC([C@@H](CCN(C(C)C)C(C)C)c2ccccc2)=C1
InChIInChI=1S/C22H33N/c1-17(2)23(18(3)4)15-14-22(20-11-7-6-8-12-20)21-13-9-10-19(5)16-21/h6-8,10-12,16-18,22H,9,13-15H2,1-5H3/t22-/m0/s1
InChIKeyDORHMLCWGPDRTF-QFIPXVFZSA-N
MW311.51 g/mol
LogP5.95
Rot. Bonds7

About (3R)-3-(3-methylcyclohexa-1,3-dien-1-yl)-3-phenyl-N,N-di(propan-2-yl)propan-1-amine

(3R)-3-(3-methylcyclohexa-1,3-dien-1-yl)-3-phenyl-N,N-di(propan-2-yl)propan-1-amine (PubChem CID 173053427) has the molecular formula C22H33N and a molecular weight of 311.51 g/mol. Its IUPAC name is (3R)-3-(3-methylcyclohexa-1,3-dien-1-yl)-3-phenyl-N,N-di(propan-2-yl)propan-1-amine.

Molecular Properties

Compound Name(3R)-3-(3-methylcyclohexa-1,3-dien-1-yl)-3-phenyl-N,N-di(propan-2-yl)propan-1-amine
PubChem CID173053427
Molecular FormulaC22H33N
Molecular Weight311.51 g/mol
Exact Mass311.26
IUPAC Name(3R)-3-(3-methylcyclohexa-1,3-dien-1-yl)-3-phenyl-N,N-di(propan-2-yl)propan-1-amine
SMILESCC1=CCCC([C@@H](CCN(C(C)C)C(C)C)c2ccccc2)=C1
InChIInChI=1S/C22H33N/c1-17(2)23(18(3)4)15-14-22(20-11-7-6-8-12-20)21-13-9-10-19(5)16-21/h6-8,10-12,16-18,22H,9,13-15H2,1-5H3/t22-/m0/s1
InChIKeyDORHMLCWGPDRTF-QFIPXVFZSA-N
XLogP5.95
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.51
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-(3-methylcyclohexa-1,3-dien-1-yl)-3-phenyl-N,N-di(propan-2-yl)propan-1-amine?
The IUPAC name of (3R)-3-(3-methylcyclohexa-1,3-dien-1-yl)-3-phenyl-N,N-di(propan-2-yl)propan-1-amine (CID 173053427) is (3R)-3-(3-methylcyclohexa-1,3-dien-1-yl)-3-phenyl-N,N-di(propan-2-yl)propan-1-amine.
What is the SMILES notation for (3R)-3-(3-methylcyclohexa-1,3-dien-1-yl)-3-phenyl-N,N-di(propan-2-yl)propan-1-amine?
The canonical SMILES for (3R)-3-(3-methylcyclohexa-1,3-dien-1-yl)-3-phenyl-N,N-di(propan-2-yl)propan-1-amine is CC1=CCCC([C@@H](CCN(C(C)C)C(C)C)c2ccccc2)=C1.
What is the InChIKey of (3R)-3-(3-methylcyclohexa-1,3-dien-1-yl)-3-phenyl-N,N-di(propan-2-yl)propan-1-amine?
The InChIKey is DORHMLCWGPDRTF-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H33N/c1-17(2)23(18(3)4)15-14-22(20-11-7-6-8-12-20)21-13-9-10-19(5)16-21/h6-8,10-12,16-18,22H,9,13-15H2,1-5H3/t22-/m0/s1.
What are the key properties of (3R)-3-(3-methylcyclohexa-1,3-dien-1-yl)-3-phenyl-N,N-di(propan-2-yl)propan-1-amine?
(3R)-3-(3-methylcyclohexa-1,3-dien-1-yl)-3-phenyl-N,N-di(propan-2-yl)propan-1-amine has a molecular weight of 311.51 g/mol, XLogP of 5.95, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(3-methylcyclohexa-1,3-dien-1-yl)-3-phenyl-N,N-di(propan-2-yl)propan-1-amine is sourced from PubChem (CID 173053427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).