5-(chloromethyl)-1-methoxycyclohexa-2,4-dien-1-amine

C8H12ClNO — CID 150804324

IUPAC5-(chloromethyl)-1-methoxycyclohexa-2,4-dien-1-amine
SMILESCOC1(N)C=CC=C(CCl)C1
InChIInChI=1S/C8H12ClNO/c1-11-8(10)4-2-3-7(5-8)6-9/h2-4H,5-6,10H2,1H3
InChIKeyKGNSBUCFOOXRRS-UHFFFAOYSA-N
MW173.64 g/mol
LogP1.41
Rot. Bonds2

About 5-(chloromethyl)-1-methoxycyclohexa-2,4-dien-1-amine

5-(chloromethyl)-1-methoxycyclohexa-2,4-dien-1-amine (PubChem CID 150804324) has the molecular formula C8H12ClNO and a molecular weight of 173.64 g/mol. Its IUPAC name is 5-(chloromethyl)-1-methoxycyclohexa-2,4-dien-1-amine.

Molecular Properties

Compound Name5-(chloromethyl)-1-methoxycyclohexa-2,4-dien-1-amine
PubChem CID150804324
Molecular FormulaC8H12ClNO
Molecular Weight173.64 g/mol
Exact Mass173.06
IUPAC Name5-(chloromethyl)-1-methoxycyclohexa-2,4-dien-1-amine
SMILESCOC1(N)C=CC=C(CCl)C1
InChIInChI=1S/C8H12ClNO/c1-11-8(10)4-2-3-7(5-8)6-9/h2-4H,5-6,10H2,1H3
InChIKeyKGNSBUCFOOXRRS-UHFFFAOYSA-N
XLogP1.41
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.64
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-(5-amino-5-methoxycyclohexa-1,3-dien-1-yl)-2-methoxyaniline
CID 18987559
4-[1,5-bis(chloromethyl)cyclohexa-2,4-dien-1-yl]butyl-dibutylphosphane
CID 152580482
1-(chloromethyl)cyclohepta-1,3,5-triene
CID 12899029
4-amino-2,4-dimethoxycyclohexa-1,5-diene-1-carbonitrile
CID 139630165
5-(bromomethyl)-1,5-dimethoxycyclohexa-1,3-diene
CID 70610644
[(1R)-1-amino-5-chlorocyclohexa-2,4-dien-1-yl]methanol
CID 173234020
1,5-bis(bromomethyl)-5-methylcyclohexa-1,3-diene
CID 154019445
5-(2,3-dihydroxypropoxy)-5-methoxycyclohexa-1,3-diene-1-carboxamide
CID 67946506
1-chlorocyclohexa-3,5-diene-1,3-diol
CID 69203457
(1,5-dimethoxycyclohexa-2,4-dien-1-yl)boronic acid
CID 141011501
CID 173256635
CID 173256635
2-[(4-amino-4-methoxy-2-methylcyclohexa-1,5-dien-1-yl)methyl]-3-phenylprop-2-enoic acid
CID 69411650

Frequently Asked Questions

What is the IUPAC name of 5-(chloromethyl)-1-methoxycyclohexa-2,4-dien-1-amine?
The IUPAC name of 5-(chloromethyl)-1-methoxycyclohexa-2,4-dien-1-amine (CID 150804324) is 5-(chloromethyl)-1-methoxycyclohexa-2,4-dien-1-amine.
What is the SMILES notation for 5-(chloromethyl)-1-methoxycyclohexa-2,4-dien-1-amine?
The canonical SMILES for 5-(chloromethyl)-1-methoxycyclohexa-2,4-dien-1-amine is COC1(N)C=CC=C(CCl)C1.
What is the InChIKey of 5-(chloromethyl)-1-methoxycyclohexa-2,4-dien-1-amine?
The InChIKey is KGNSBUCFOOXRRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12ClNO/c1-11-8(10)4-2-3-7(5-8)6-9/h2-4H,5-6,10H2,1H3.
What are the key properties of 5-(chloromethyl)-1-methoxycyclohexa-2,4-dien-1-amine?
5-(chloromethyl)-1-methoxycyclohexa-2,4-dien-1-amine has a molecular weight of 173.64 g/mol, XLogP of 1.41, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-1-methoxycyclohexa-2,4-dien-1-amine is sourced from PubChem (CID 150804324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).