(3-chloro-4-methoxycyclohexa-1,3-dien-1-yl)methanamine

C8H12ClNO — CID 144778067

IUPAC(3-chloro-4-methoxycyclohexa-1,3-dien-1-yl)methanamine
SMILESCOC1=C(Cl)C=C(CN)CC1
InChIInChI=1S/C8H12ClNO/c1-11-8-3-2-6(5-10)4-7(8)9/h4H,2-3,5,10H2,1H3
InChIKeyHRJZQEBHJWEIIR-UHFFFAOYSA-N
MW173.64 g/mol
LogP1.76
Rot. Bonds2

About (3-chloro-4-methoxycyclohexa-1,3-dien-1-yl)methanamine

(3-chloro-4-methoxycyclohexa-1,3-dien-1-yl)methanamine (PubChem CID 144778067) has the molecular formula C8H12ClNO and a molecular weight of 173.64 g/mol. Its IUPAC name is (3-chloro-4-methoxycyclohexa-1,3-dien-1-yl)methanamine.

Molecular Properties

Compound Name(3-chloro-4-methoxycyclohexa-1,3-dien-1-yl)methanamine
PubChem CID144778067
Molecular FormulaC8H12ClNO
Molecular Weight173.64 g/mol
Exact Mass173.06
IUPAC Name(3-chloro-4-methoxycyclohexa-1,3-dien-1-yl)methanamine
SMILESCOC1=C(Cl)C=C(CN)CC1
InChIInChI=1S/C8H12ClNO/c1-11-8-3-2-6(5-10)4-7(8)9/h4H,2-3,5,10H2,1H3
InChIKeyHRJZQEBHJWEIIR-UHFFFAOYSA-N
XLogP1.76
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 ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(5-Methoxycyclohexa-1,4-dien-1-yl)ethanamine
CID 12160618
[3-Chloro-4-(2,2-difluoroethoxy)cyclohexa-1,3-dien-1-yl]methanamine
CID 144367221
[4-(Difluoromethoxy)cyclohexa-1,3-dien-1-yl]methanamine
CID 162604665
(4-Methoxycyclohexa-1,3-dien-1-yl)methanamine
CID 66581252
(4-Ethoxy-3-methylcyclohexa-1,3-dien-1-yl)methanamine
CID 89418548
1-(4-methoxycyclohexa-1,3-dien-1-yl)-N-methylmethanamine
CID 123390807
(2,4-Dimethoxycyclohexa-1,3-dien-1-yl)methanamine
CID 144467398
(3,4-Dimethoxycyclohexa-1,3-dien-1-yl)methanamine
CID 147667360
2-(4-Methoxycyclohexa-1,3-dien-1-yl)ethanamine
CID 45090907
N-methoxy-1-(4-methoxycyclohexa-1,3-dien-1-yl)methanamine
CID 143264418

Frequently Asked Questions

What is the IUPAC name of (3-chloro-4-methoxycyclohexa-1,3-dien-1-yl)methanamine?
The IUPAC name of (3-chloro-4-methoxycyclohexa-1,3-dien-1-yl)methanamine (CID 144778067) is (3-chloro-4-methoxycyclohexa-1,3-dien-1-yl)methanamine.
What is the SMILES notation for (3-chloro-4-methoxycyclohexa-1,3-dien-1-yl)methanamine?
The canonical SMILES for (3-chloro-4-methoxycyclohexa-1,3-dien-1-yl)methanamine is COC1=C(Cl)C=C(CN)CC1.
What is the InChIKey of (3-chloro-4-methoxycyclohexa-1,3-dien-1-yl)methanamine?
The InChIKey is HRJZQEBHJWEIIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12ClNO/c1-11-8-3-2-6(5-10)4-7(8)9/h4H,2-3,5,10H2,1H3.
What are the key properties of (3-chloro-4-methoxycyclohexa-1,3-dien-1-yl)methanamine?
(3-chloro-4-methoxycyclohexa-1,3-dien-1-yl)methanamine has a molecular weight of 173.64 g/mol, XLogP of 1.76, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4-methoxycyclohexa-1,3-dien-1-yl)methanamine is sourced from PubChem (CID 144778067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).