(1S)-4-methoxycyclohexa-2,4-dien-1-amine

C7H11NO — CID 148690421

IUPAC(1S)-4-methoxycyclohexa-2,4-dien-1-amine
SMILESCOC1=CC[C@H](N)C=C1
InChIInChI=1S/C7H11NO/c1-9-7-4-2-6(8)3-5-7/h2,4-6H,3,8H2,1H3/t6-/m1/s1
InChIKeyNTJCRWQEGFQUNA-ZCFIWIBFSA-N
MW125.17 g/mol
LogP0.80
Rot. Bonds1

About (1S)-4-methoxycyclohexa-2,4-dien-1-amine

(1S)-4-methoxycyclohexa-2,4-dien-1-amine (PubChem CID 148690421) has the molecular formula C7H11NO and a molecular weight of 125.17 g/mol. Its IUPAC name is (1S)-4-methoxycyclohexa-2,4-dien-1-amine.

Molecular Properties

Compound Name(1S)-4-methoxycyclohexa-2,4-dien-1-amine
PubChem CID148690421
Molecular FormulaC7H11NO
Molecular Weight125.17 g/mol
Exact Mass125.08
IUPAC Name(1S)-4-methoxycyclohexa-2,4-dien-1-amine
SMILESCOC1=CC[C@H](N)C=C1
InChIInChI=1S/C7H11NO/c1-9-7-4-2-6(8)3-5-7/h2,4-6H,3,8H2,1H3/t6-/m1/s1
InChIKeyNTJCRWQEGFQUNA-ZCFIWIBFSA-N
XLogP0.80
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.17
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S)-4-methoxycyclohexa-2,4-dien-1-amine?
The IUPAC name of (1S)-4-methoxycyclohexa-2,4-dien-1-amine (CID 148690421) is (1S)-4-methoxycyclohexa-2,4-dien-1-amine.
What is the SMILES notation for (1S)-4-methoxycyclohexa-2,4-dien-1-amine?
The canonical SMILES for (1S)-4-methoxycyclohexa-2,4-dien-1-amine is COC1=CC[C@H](N)C=C1.
What is the InChIKey of (1S)-4-methoxycyclohexa-2,4-dien-1-amine?
The InChIKey is NTJCRWQEGFQUNA-ZCFIWIBFSA-N. The full InChI is InChI=1S/C7H11NO/c1-9-7-4-2-6(8)3-5-7/h2,4-6H,3,8H2,1H3/t6-/m1/s1.
What are the key properties of (1S)-4-methoxycyclohexa-2,4-dien-1-amine?
(1S)-4-methoxycyclohexa-2,4-dien-1-amine has a molecular weight of 125.17 g/mol, XLogP of 0.80, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-4-methoxycyclohexa-2,4-dien-1-amine is sourced from PubChem (CID 148690421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).