1-[(6S)-3-butan-2-yl-6-propan-2-yloxycyclohexa-1,3-dien-1-yl]-N-methylmethanamine

C15H27NO — CID 144515592

IUPAC1-[(6S)-3-butan-2-yl-6-propan-2-yloxycyclohexa-1,3-dien-1-yl]-N-methylmethanamine
SMILESCCC(C)C1=CC[C@H](OC(C)C)C(CNC)=C1
InChIInChI=1S/C15H27NO/c1-6-12(4)13-7-8-15(17-11(2)3)14(9-13)10-16-5/h7,9,11-12,15-16H,6,8,10H2,1-5H3/t12?,15-/m0/s1
InChIKeyZMRWHZOJKXWIGZ-CVRLYYSRSA-N
MW237.39 g/mol
LogP3.30
Rot. Bonds6

About 1-[(6S)-3-butan-2-yl-6-propan-2-yloxycyclohexa-1,3-dien-1-yl]-N-methylmethanamine

1-[(6S)-3-butan-2-yl-6-propan-2-yloxycyclohexa-1,3-dien-1-yl]-N-methylmethanamine (PubChem CID 144515592) has the molecular formula C15H27NO and a molecular weight of 237.39 g/mol. Its IUPAC name is 1-[(6S)-3-butan-2-yl-6-propan-2-yloxycyclohexa-1,3-dien-1-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[(6S)-3-butan-2-yl-6-propan-2-yloxycyclohexa-1,3-dien-1-yl]-N-methylmethanamine
PubChem CID144515592
Molecular FormulaC15H27NO
Molecular Weight237.39 g/mol
Exact Mass237.21
IUPAC Name1-[(6S)-3-butan-2-yl-6-propan-2-yloxycyclohexa-1,3-dien-1-yl]-N-methylmethanamine
SMILESCCC(C)C1=CC[C@H](OC(C)C)C(CNC)=C1
InChIInChI=1S/C15H27NO/c1-6-12(4)13-7-8-15(17-11(2)3)14(9-13)10-16-5/h7,9,11-12,15-16H,6,8,10H2,1-5H3/t12?,15-/m0/s1
InChIKeyZMRWHZOJKXWIGZ-CVRLYYSRSA-N
XLogP3.30
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.39
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(6S)-3-butan-2-yl-6-propan-2-yloxycyclohexa-1,3-dien-1-yl]-N-methylmethanamine?
The IUPAC name of 1-[(6S)-3-butan-2-yl-6-propan-2-yloxycyclohexa-1,3-dien-1-yl]-N-methylmethanamine (CID 144515592) is 1-[(6S)-3-butan-2-yl-6-propan-2-yloxycyclohexa-1,3-dien-1-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[(6S)-3-butan-2-yl-6-propan-2-yloxycyclohexa-1,3-dien-1-yl]-N-methylmethanamine?
The canonical SMILES for 1-[(6S)-3-butan-2-yl-6-propan-2-yloxycyclohexa-1,3-dien-1-yl]-N-methylmethanamine is CCC(C)C1=CC[C@H](OC(C)C)C(CNC)=C1.
What is the InChIKey of 1-[(6S)-3-butan-2-yl-6-propan-2-yloxycyclohexa-1,3-dien-1-yl]-N-methylmethanamine?
The InChIKey is ZMRWHZOJKXWIGZ-CVRLYYSRSA-N. The full InChI is InChI=1S/C15H27NO/c1-6-12(4)13-7-8-15(17-11(2)3)14(9-13)10-16-5/h7,9,11-12,15-16H,6,8,10H2,1-5H3/t12?,15-/m0/s1.
What are the key properties of 1-[(6S)-3-butan-2-yl-6-propan-2-yloxycyclohexa-1,3-dien-1-yl]-N-methylmethanamine?
1-[(6S)-3-butan-2-yl-6-propan-2-yloxycyclohexa-1,3-dien-1-yl]-N-methylmethanamine has a molecular weight of 237.39 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6S)-3-butan-2-yl-6-propan-2-yloxycyclohexa-1,3-dien-1-yl]-N-methylmethanamine is sourced from PubChem (CID 144515592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).