(3S)-N,N-dimethyl-1-(5-propan-2-yloxycyclohexa-2,4-dien-1-yl)pyrrolidin-3-amine

C15H26N2O — CID 70790912

IUPAC(3S)-N,N-dimethyl-1-(5-propan-2-yloxycyclohexa-2,4-dien-1-yl)pyrrolidin-3-amine
SMILESCC(C)OC1=CC=CC(N2CC[C@H](N(C)C)C2)C1
InChIInChI=1S/C15H26N2O/c1-12(2)18-15-7-5-6-13(10-15)17-9-8-14(11-17)16(3)4/h5-7,12-14H,8-11H2,1-4H3/t13?,14-/m0/s1
InChIKeyIYWRRQXZOIVXNB-KZUDCZAMSA-N
MW250.39 g/mol
LogP2.26
Rot. Bonds4

About (3S)-N,N-dimethyl-1-(5-propan-2-yloxycyclohexa-2,4-dien-1-yl)pyrrolidin-3-amine

(3S)-N,N-dimethyl-1-(5-propan-2-yloxycyclohexa-2,4-dien-1-yl)pyrrolidin-3-amine (PubChem CID 70790912) has the molecular formula C15H26N2O and a molecular weight of 250.39 g/mol. Its IUPAC name is (3S)-N,N-dimethyl-1-(5-propan-2-yloxycyclohexa-2,4-dien-1-yl)pyrrolidin-3-amine.

Molecular Properties

Compound Name(3S)-N,N-dimethyl-1-(5-propan-2-yloxycyclohexa-2,4-dien-1-yl)pyrrolidin-3-amine
PubChem CID70790912
Molecular FormulaC15H26N2O
Molecular Weight250.39 g/mol
Exact Mass250.20
IUPAC Name(3S)-N,N-dimethyl-1-(5-propan-2-yloxycyclohexa-2,4-dien-1-yl)pyrrolidin-3-amine
SMILESCC(C)OC1=CC=CC(N2CC[C@H](N(C)C)C2)C1
InChIInChI=1S/C15H26N2O/c1-12(2)18-15-7-5-6-13(10-15)17-9-8-14(11-17)16(3)4/h5-7,12-14H,8-11H2,1-4H3/t13?,14-/m0/s1
InChIKeyIYWRRQXZOIVXNB-KZUDCZAMSA-N
XLogP2.26
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.39
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-N,N-dimethyl-1-(5-propan-2-yloxycyclohexa-2,4-dien-1-yl)pyrrolidin-3-amine?
The IUPAC name of (3S)-N,N-dimethyl-1-(5-propan-2-yloxycyclohexa-2,4-dien-1-yl)pyrrolidin-3-amine (CID 70790912) is (3S)-N,N-dimethyl-1-(5-propan-2-yloxycyclohexa-2,4-dien-1-yl)pyrrolidin-3-amine.
What is the SMILES notation for (3S)-N,N-dimethyl-1-(5-propan-2-yloxycyclohexa-2,4-dien-1-yl)pyrrolidin-3-amine?
The canonical SMILES for (3S)-N,N-dimethyl-1-(5-propan-2-yloxycyclohexa-2,4-dien-1-yl)pyrrolidin-3-amine is CC(C)OC1=CC=CC(N2CC[C@H](N(C)C)C2)C1.
What is the InChIKey of (3S)-N,N-dimethyl-1-(5-propan-2-yloxycyclohexa-2,4-dien-1-yl)pyrrolidin-3-amine?
The InChIKey is IYWRRQXZOIVXNB-KZUDCZAMSA-N. The full InChI is InChI=1S/C15H26N2O/c1-12(2)18-15-7-5-6-13(10-15)17-9-8-14(11-17)16(3)4/h5-7,12-14H,8-11H2,1-4H3/t13?,14-/m0/s1.
What are the key properties of (3S)-N,N-dimethyl-1-(5-propan-2-yloxycyclohexa-2,4-dien-1-yl)pyrrolidin-3-amine?
(3S)-N,N-dimethyl-1-(5-propan-2-yloxycyclohexa-2,4-dien-1-yl)pyrrolidin-3-amine has a molecular weight of 250.39 g/mol, XLogP of 2.26, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N,N-dimethyl-1-(5-propan-2-yloxycyclohexa-2,4-dien-1-yl)pyrrolidin-3-amine is sourced from PubChem (CID 70790912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).