(3S)-N,N,3-trimethyl-2,3-dihydropentalen-1-amine;(3R)-N,N,3-trimethyl-2,3-dihydropentalen-1-amine

C22H30N2 — CID 139162238

IUPAC(3S)-N,N,3-trimethyl-2,3-dihydropentalen-1-amine;(3R)-N,N,3-trimethyl-2,3-dihydropentalen-1-amine
SMILESC[C@@H]1CC(N(C)C)=C2C=CC=C21.C[C@H]1CC(N(C)C)=C2C=CC=C21
InChIInChI=1S/2C11H15N/c2*1-8-7-11(12(2)3)10-6-4-5-9(8)10/h2*4-6,8H,7H2,1-3H3/t2*8-/m10/s1
InChIKeyKEPCSTRTNNDRHQ-RMTNWKGQSA-N
MW322.50 g/mol
LogP4.68
Rot. Bonds2

About (3S)-N,N,3-trimethyl-2,3-dihydropentalen-1-amine;(3R)-N,N,3-trimethyl-2,3-dihydropentalen-1-amine

(3S)-N,N,3-trimethyl-2,3-dihydropentalen-1-amine;(3R)-N,N,3-trimethyl-2,3-dihydropentalen-1-amine (PubChem CID 139162238) has the molecular formula C22H30N2 and a molecular weight of 322.50 g/mol. Its IUPAC name is (3S)-N,N,3-trimethyl-2,3-dihydropentalen-1-amine;(3R)-N,N,3-trimethyl-2,3-dihydropentalen-1-amine.

Molecular Properties

Compound Name(3S)-N,N,3-trimethyl-2,3-dihydropentalen-1-amine;(3R)-N,N,3-trimethyl-2,3-dihydropentalen-1-amine
PubChem CID139162238
Molecular FormulaC22H30N2
Molecular Weight322.50 g/mol
Exact Mass322.24
IUPAC Name(3S)-N,N,3-trimethyl-2,3-dihydropentalen-1-amine;(3R)-N,N,3-trimethyl-2,3-dihydropentalen-1-amine
SMILESC[C@@H]1CC(N(C)C)=C2C=CC=C21.C[C@H]1CC(N(C)C)=C2C=CC=C21
InChIInChI=1S/2C11H15N/c2*1-8-7-11(12(2)3)10-6-4-5-9(8)10/h2*4-6,8H,7H2,1-3H3/t2*8-/m10/s1
InChIKeyKEPCSTRTNNDRHQ-RMTNWKGQSA-N
XLogP4.68
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.50
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N,N,3,3-tetramethyl-2H-pentalen-1-amine
CID 49871612
N,N,3-trimethyl-2,3-dihydropentalen-1-amine
CID 90987640
N,N,2,3,4,5,6-heptamethyl-2,3-dihydropentalen-1-amine;(E,3E)-N,N,2-trimethyl-3-(2,3,4-trimethylcyclopenta-2,4-dien-1-ylidene)but-1-en-1-amine
CID 53968278
5-cyclopenta-2,4-dien-1-yl-5-(2-cyclopenta-2,4-dien-1-ylcyclopenta-1,3-dien-1-yl)-N,N-dimethylcyclopenta-1,3-dien-1-amine
CID 150835724
1-methyl-4-[(1-methyl-3,4-dihydro-2H-cyclopenta[b]pyrrol-4-yl)methyl]-3,4-dihydro-2H-cyclopenta[b]pyrrole
CID 175638150
(3S)-N,N,3-trimethyl-2,3-dihydropentalen-1-amine
CID 139162239
(3R)-N,N,3-trimethyl-2,3-dihydropentalen-1-amine
CID 139162240

Frequently Asked Questions

What is the IUPAC name of (3S)-N,N,3-trimethyl-2,3-dihydropentalen-1-amine;(3R)-N,N,3-trimethyl-2,3-dihydropentalen-1-amine?
The IUPAC name of (3S)-N,N,3-trimethyl-2,3-dihydropentalen-1-amine;(3R)-N,N,3-trimethyl-2,3-dihydropentalen-1-amine (CID 139162238) is (3S)-N,N,3-trimethyl-2,3-dihydropentalen-1-amine;(3R)-N,N,3-trimethyl-2,3-dihydropentalen-1-amine.
What is the SMILES notation for (3S)-N,N,3-trimethyl-2,3-dihydropentalen-1-amine;(3R)-N,N,3-trimethyl-2,3-dihydropentalen-1-amine?
The canonical SMILES for (3S)-N,N,3-trimethyl-2,3-dihydropentalen-1-amine;(3R)-N,N,3-trimethyl-2,3-dihydropentalen-1-amine is C[C@@H]1CC(N(C)C)=C2C=CC=C21.C[C@H]1CC(N(C)C)=C2C=CC=C21.
What is the InChIKey of (3S)-N,N,3-trimethyl-2,3-dihydropentalen-1-amine;(3R)-N,N,3-trimethyl-2,3-dihydropentalen-1-amine?
The InChIKey is KEPCSTRTNNDRHQ-RMTNWKGQSA-N. The full InChI is InChI=1S/2C11H15N/c2*1-8-7-11(12(2)3)10-6-4-5-9(8)10/h2*4-6,8H,7H2,1-3H3/t2*8-/m10/s1.
What are the key properties of (3S)-N,N,3-trimethyl-2,3-dihydropentalen-1-amine;(3R)-N,N,3-trimethyl-2,3-dihydropentalen-1-amine?
(3S)-N,N,3-trimethyl-2,3-dihydropentalen-1-amine;(3R)-N,N,3-trimethyl-2,3-dihydropentalen-1-amine has a molecular weight of 322.50 g/mol, XLogP of 4.68, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N,N,3-trimethyl-2,3-dihydropentalen-1-amine;(3R)-N,N,3-trimethyl-2,3-dihydropentalen-1-amine is sourced from PubChem (CID 139162238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).