1-(6-butan-2-yloxycyclohexa-1,3-dien-1-yl)-N-methylmethanamine

C12H21NO — CID 144515588

IUPAC1-(6-butan-2-yloxycyclohexa-1,3-dien-1-yl)-N-methylmethanamine
SMILESCCC(C)OC1CC=CC=C1CNC
InChIInChI=1S/C12H21NO/c1-4-10(2)14-12-8-6-5-7-11(12)9-13-3/h5-7,10,12-13H,4,8-9H2,1-3H3
InChIKeyQNSGMUIBIZQZAC-UHFFFAOYSA-N
MW195.31 g/mol
LogP2.28
Rot. Bonds5

About 1-(6-butan-2-yloxycyclohexa-1,3-dien-1-yl)-N-methylmethanamine

1-(6-butan-2-yloxycyclohexa-1,3-dien-1-yl)-N-methylmethanamine (PubChem CID 144515588) has the molecular formula C12H21NO and a molecular weight of 195.31 g/mol. Its IUPAC name is 1-(6-butan-2-yloxycyclohexa-1,3-dien-1-yl)-N-methylmethanamine.

Molecular Properties

Compound Name1-(6-butan-2-yloxycyclohexa-1,3-dien-1-yl)-N-methylmethanamine
PubChem CID144515588
Molecular FormulaC12H21NO
Molecular Weight195.31 g/mol
Exact Mass195.16
IUPAC Name1-(6-butan-2-yloxycyclohexa-1,3-dien-1-yl)-N-methylmethanamine
SMILESCCC(C)OC1CC=CC=C1CNC
InChIInChI=1S/C12H21NO/c1-4-10(2)14-12-8-6-5-7-11(12)9-13-3/h5-7,10,12-13H,4,8-9H2,1-3H3
InChIKeyQNSGMUIBIZQZAC-UHFFFAOYSA-N
XLogP2.28
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.31
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-ethoxy-5-fluorocyclohexa-1,3-dien-1-yl)-N-methylmethanamine
CID 89276342
1-[6-(4-fluoro-4-methylcyclohexa-1,5-dien-1-yl)oxycyclohexa-1,3-dien-1-yl]-N-methylmethanamine
CID 138502674
3-cyclohexa-1,5-dien-1-yl-3-methoxy-N-methylpropan-1-amine
CID 68082938
1,2,3,4,4a,5a-Hexahydro-[1]benzofuro[3,2-c]pyridine
CID 69858780
2,3,4,4a,5a,6-hexahydro-1H-chromeno[3,2-c]pyridine
CID 70595241
(Z,2E)-5-methoxy-2-(2-methoxypropylidene)-N-methylhex-3-en-1-amine
CID 88274869
(Z,2E)-2-ethylidene-5-methoxy-N-methylhex-3-en-1-amine
CID 89090915
N,N-dimethyl-3-(4-methylcyclohexa-2,4-dien-1-yl)oxypropan-1-amine
CID 89122683
(5-Methoxycyclohexa-1,3-dien-1-yl)methanamine
CID 89191435
(Z,2E)-5-[(1R)-cyclohexa-2,4-dien-1-yl]oxy-2-ethylidene-N-methylpent-3-en-1-amine
CID 89519127
5-Ethoxy-4-ethylidenehept-2-en-1-amine
CID 90939292
N-ethyl-1-(4-methoxycyclohexa-1,5-dien-1-yl)ethanamine
CID 123449523

Frequently Asked Questions

What is the IUPAC name of 1-(6-butan-2-yloxycyclohexa-1,3-dien-1-yl)-N-methylmethanamine?
The IUPAC name of 1-(6-butan-2-yloxycyclohexa-1,3-dien-1-yl)-N-methylmethanamine (CID 144515588) is 1-(6-butan-2-yloxycyclohexa-1,3-dien-1-yl)-N-methylmethanamine.
What is the SMILES notation for 1-(6-butan-2-yloxycyclohexa-1,3-dien-1-yl)-N-methylmethanamine?
The canonical SMILES for 1-(6-butan-2-yloxycyclohexa-1,3-dien-1-yl)-N-methylmethanamine is CCC(C)OC1CC=CC=C1CNC.
What is the InChIKey of 1-(6-butan-2-yloxycyclohexa-1,3-dien-1-yl)-N-methylmethanamine?
The InChIKey is QNSGMUIBIZQZAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO/c1-4-10(2)14-12-8-6-5-7-11(12)9-13-3/h5-7,10,12-13H,4,8-9H2,1-3H3.
What are the key properties of 1-(6-butan-2-yloxycyclohexa-1,3-dien-1-yl)-N-methylmethanamine?
1-(6-butan-2-yloxycyclohexa-1,3-dien-1-yl)-N-methylmethanamine has a molecular weight of 195.31 g/mol, XLogP of 2.28, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-butan-2-yloxycyclohexa-1,3-dien-1-yl)-N-methylmethanamine is sourced from PubChem (CID 144515588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).