(3R)-3-(4-methoxycyclohexa-1,3-dien-1-yl)-N-methylbutan-1-amine;molecular hydrogen

C12H23NO — CID 143300286

IUPAC(3R)-3-(4-methoxycyclohexa-1,3-dien-1-yl)-N-methylbutan-1-amine;molecular hydrogen
SMILESCNCC[C@@H](C)C1=CC=C(OC)CC1.[H][H]
InChIInChI=1S/C12H21NO.H2/c1-10(8-9-13-2)11-4-6-12(14-3)7-5-11;/h4,6,10,13H,5,7-9H2,1-3H3;1H/t10-;/m1./s1
InChIKeyKEQRIWSMEWEQSH-HNCPQSOCSA-N
MW197.32 g/mol
LogP2.73
Rot. Bonds5

About (3R)-3-(4-methoxycyclohexa-1,3-dien-1-yl)-N-methylbutan-1-amine;molecular hydrogen

(3R)-3-(4-methoxycyclohexa-1,3-dien-1-yl)-N-methylbutan-1-amine;molecular hydrogen (PubChem CID 143300286) has the molecular formula C12H23NO and a molecular weight of 197.32 g/mol. Its IUPAC name is (3R)-3-(4-methoxycyclohexa-1,3-dien-1-yl)-N-methylbutan-1-amine;molecular hydrogen.

Molecular Properties

Compound Name(3R)-3-(4-methoxycyclohexa-1,3-dien-1-yl)-N-methylbutan-1-amine;molecular hydrogen
PubChem CID143300286
Molecular FormulaC12H23NO
Molecular Weight197.32 g/mol
Exact Mass197.18
IUPAC Name(3R)-3-(4-methoxycyclohexa-1,3-dien-1-yl)-N-methylbutan-1-amine;molecular hydrogen
SMILESCNCC[C@@H](C)C1=CC=C(OC)CC1.[H][H]
InChIInChI=1S/C12H21NO.H2/c1-10(8-9-13-2)11-4-6-12(14-3)7-5-11;/h4,6,10,13H,5,7-9H2,1-3H3;1H/t10-;/m1./s1
InChIKeyKEQRIWSMEWEQSH-HNCPQSOCSA-N
XLogP2.73
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.32
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2-fluoro-4-methoxycyclohexa-1,3-dien-1-yl)-N-methylethanamine
CID 123146933
N,2-dimethyl-3-[3-methyl-4-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]butan-1-amine
CID 156864337
4-[5-(Methylamino)pentan-2-yl]cyclohexa-1,3-dien-1-ol
CID 89635913
2-(7-Methoxy-3,4,8,8a-tetrahydronaphthalen-1-yl)ethanamine
CID 123461500
3-[5-(cyclohexylmethoxy)cyclohexa-2,4-dien-1-yl]-N-methylpropan-1-amine
CID 130373192
(3S)-3-(4-methoxycyclohexa-1,3-dien-1-yl)butan-2-amine
CID 142052797
2-(4-methoxy-5-methylcyclohexa-1,3-dien-1-yl)-N-methylethanamine
CID 142187162
2-[(5Z,6E)-2-ethyl-5-ethylidene-6-propylideneoxan-2-yl]-N-methylethanamine
CID 142283425
3-(4-methoxycyclohexa-1,3-dien-1-yl)-N-methylbutan-1-amine;molecular hydrogen
CID 143507278
3-(4-methoxycyclohexa-1,3-dien-1-yl)-N-methylbutan-1-amine
CID 143507279
(4E,6E)-4-ethylidene-6-methoxy-3-propylnona-6,8-dien-1-amine
CID 144319518
3-(2-methoxycyclohexa-1,3-dien-1-yl)-N-methylbutan-1-amine
CID 144986117

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(4-methoxycyclohexa-1,3-dien-1-yl)-N-methylbutan-1-amine;molecular hydrogen?
The IUPAC name of (3R)-3-(4-methoxycyclohexa-1,3-dien-1-yl)-N-methylbutan-1-amine;molecular hydrogen (CID 143300286) is (3R)-3-(4-methoxycyclohexa-1,3-dien-1-yl)-N-methylbutan-1-amine;molecular hydrogen.
What is the SMILES notation for (3R)-3-(4-methoxycyclohexa-1,3-dien-1-yl)-N-methylbutan-1-amine;molecular hydrogen?
The canonical SMILES for (3R)-3-(4-methoxycyclohexa-1,3-dien-1-yl)-N-methylbutan-1-amine;molecular hydrogen is CNCC[C@@H](C)C1=CC=C(OC)CC1.[H][H].
What is the InChIKey of (3R)-3-(4-methoxycyclohexa-1,3-dien-1-yl)-N-methylbutan-1-amine;molecular hydrogen?
The InChIKey is KEQRIWSMEWEQSH-HNCPQSOCSA-N. The full InChI is InChI=1S/C12H21NO.H2/c1-10(8-9-13-2)11-4-6-12(14-3)7-5-11;/h4,6,10,13H,5,7-9H2,1-3H3;1H/t10-;/m1./s1.
What are the key properties of (3R)-3-(4-methoxycyclohexa-1,3-dien-1-yl)-N-methylbutan-1-amine;molecular hydrogen?
(3R)-3-(4-methoxycyclohexa-1,3-dien-1-yl)-N-methylbutan-1-amine;molecular hydrogen has a molecular weight of 197.32 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(4-methoxycyclohexa-1,3-dien-1-yl)-N-methylbutan-1-amine;molecular hydrogen is sourced from PubChem (CID 143300286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).