ethane;(3R)-N-methyl-1-(4-methylcyclohexa-1,3-dien-1-yl)pyrrolidin-3-amine

C16H32N2 — CID 142368809

IUPACethane;(3R)-N-methyl-1-(4-methylcyclohexa-1,3-dien-1-yl)pyrrolidin-3-amine
SMILESCC.CC.CN[C@@H]1CCN(C2=CC=C(C)CC2)C1
InChIInChI=1S/C12H20N2.2C2H6/c1-10-3-5-12(6-4-10)14-8-7-11(9-14)13-2;2*1-2/h3,5,11,13H,4,6-9H2,1-2H3;2*1-2H3/t11-;;/m1../s1
InChIKeyLNKLYILGJJDUCH-NVJADKKVSA-N
MW252.45 g/mol
LogP3.96
Rot. Bonds2

About ethane;(3R)-N-methyl-1-(4-methylcyclohexa-1,3-dien-1-yl)pyrrolidin-3-amine

ethane;(3R)-N-methyl-1-(4-methylcyclohexa-1,3-dien-1-yl)pyrrolidin-3-amine (PubChem CID 142368809) has the molecular formula C16H32N2 and a molecular weight of 252.45 g/mol. Its IUPAC name is ethane;(3R)-N-methyl-1-(4-methylcyclohexa-1,3-dien-1-yl)pyrrolidin-3-amine.

Molecular Properties

Compound Nameethane;(3R)-N-methyl-1-(4-methylcyclohexa-1,3-dien-1-yl)pyrrolidin-3-amine
PubChem CID142368809
Molecular FormulaC16H32N2
Molecular Weight252.45 g/mol
Exact Mass252.26
IUPAC Nameethane;(3R)-N-methyl-1-(4-methylcyclohexa-1,3-dien-1-yl)pyrrolidin-3-amine
SMILESCC.CC.CN[C@@H]1CCN(C2=CC=C(C)CC2)C1
InChIInChI=1S/C12H20N2.2C2H6/c1-10-3-5-12(6-4-10)14-8-7-11(9-14)13-2;2*1-2/h3,5,11,13H,4,6-9H2,1-2H3;2*1-2H3/t11-;;/m1../s1
InChIKeyLNKLYILGJJDUCH-NVJADKKVSA-N
XLogP3.96
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.45
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethane;(3R)-N-methyl-1-(4-methylcyclohexa-1,3-dien-1-yl)pyrrolidin-3-amine?
The IUPAC name of ethane;(3R)-N-methyl-1-(4-methylcyclohexa-1,3-dien-1-yl)pyrrolidin-3-amine (CID 142368809) is ethane;(3R)-N-methyl-1-(4-methylcyclohexa-1,3-dien-1-yl)pyrrolidin-3-amine.
What is the SMILES notation for ethane;(3R)-N-methyl-1-(4-methylcyclohexa-1,3-dien-1-yl)pyrrolidin-3-amine?
The canonical SMILES for ethane;(3R)-N-methyl-1-(4-methylcyclohexa-1,3-dien-1-yl)pyrrolidin-3-amine is CC.CC.CN[C@@H]1CCN(C2=CC=C(C)CC2)C1.
What is the InChIKey of ethane;(3R)-N-methyl-1-(4-methylcyclohexa-1,3-dien-1-yl)pyrrolidin-3-amine?
The InChIKey is LNKLYILGJJDUCH-NVJADKKVSA-N. The full InChI is InChI=1S/C12H20N2.2C2H6/c1-10-3-5-12(6-4-10)14-8-7-11(9-14)13-2;2*1-2/h3,5,11,13H,4,6-9H2,1-2H3;2*1-2H3/t11-;;/m1../s1.
What are the key properties of ethane;(3R)-N-methyl-1-(4-methylcyclohexa-1,3-dien-1-yl)pyrrolidin-3-amine?
ethane;(3R)-N-methyl-1-(4-methylcyclohexa-1,3-dien-1-yl)pyrrolidin-3-amine has a molecular weight of 252.45 g/mol, XLogP of 3.96, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(3R)-N-methyl-1-(4-methylcyclohexa-1,3-dien-1-yl)pyrrolidin-3-amine is sourced from PubChem (CID 142368809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).